GENERAL INFO
Title:
/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_tsPrA
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194199
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
G. Algarra, Andrés
Formula:
C33H40Mo3N3O7S4
Calculation type:
Geometry optimization TS
Method(s):
RPBE1PBE - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2215.96923888
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2215.96923888
Eh
Zero-point correction
0.692377
Eh
Thermal correction to Energy
0.749321
Eh
Thermal correction to Enthalpy
0.750265
Eh
Thermal correction to Gibbs Free Energy
0.596669
Eh
Sum of electronic and zero-point Energies
-2215.276861
Eh
Sum of electronic and thermal Energies
-2215.219918
Eh
Sum of electronic and thermal Enthalpies
-2215.218973
Eh
Sum of electronic and thermal Free Energies
-2215.372570
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-293.0419
4.9288
28.7678
30.1951
33.3493
35.0374
36.1226
36.6105
39.7882
41.3657
44.2175
52.5289
52.9739
58.7458
60.6524
63.5044
65.0932
66.6844
67.8912
69.5159
74.0130
76.9804
78.8636
92.3005
111.6526
119.8754
130.3504
131.7396
136.2661
139.5725
145.8669
151.4329
153.2124
154.6730
156.1870
158.0452
164.5304
168.1594
168.4831
181.4647
190.4447
196.0467
197.8807
198.2765
211.2223
213.9993
214.5027
217.7087
219.5650
223.5330
226.2813
232.8204
238.4580
246.5886
249.4022
255.9136
259.7619
262.4930
266.0782
270.0777
276.2713
288.3570
297.6585
310.5550
338.1213
341.1261
349.1491
357.2577
375.4694
376.8504
400.3039
401.1190
401.4782
415.9421
419.9105
422.2996
423.0482
437.8545
442.4581
443.0279
449.7836
454.2464
454.7506
455.5019
470.2779
479.1775
504.5910
531.9481
547.8333
549.7488
556.4819
569.8612
570.7089
573.4986
646.2647
646.6431
647.3773
662.0223
663.8552
664.1203
664.1775
668.2465
669.7576
671.9405
681.1298
681.6993
683.6445
708.3892
708.8292
710.1432
774.7745
778.7166
779.4188
779.8631
802.1979
802.4390
803.2900
888.9563
890.7077
891.0066
926.7911
967.3889
969.6180
969.8782
971.1905
971.6067
972.3675
973.0191
975.1343
976.0203
1003.7195
1005.0678
1005.2838
1006.2353
1027.2435
1027.6321
1028.1354
1038.7844
1039.4089
1039.5017
1041.3875
1041.4772
1042.5913
1049.7772
1050.1346
1050.5032
1052.0209
1052.4021
1052.9889
1055.6920
1057.6975
1057.8696
1061.8740
1062.0671
1062.5714
1109.6760
1110.3384
1110.5521
1115.9505
1116.1537
1116.9344
1117.4370
1186.9024
1187.2808
1187.3411
1233.2920
1234.1237
1235.7036
1244.4740
1260.8928
1261.1456
1262.7722
1269.9474
1323.7703
1327.0080
1331.1170
1347.5651
1348.5556
1349.2804
1388.6654
1388.9564
1389.0941
1395.3039
1398.1087
1398.4155
1406.0621
1406.4293
1407.8876
1438.2278
1446.9549
1451.1188
1454.5380
1465.9254
1471.2811
1471.7211
1477.4480
1478.9060
1479.8444
1487.4986
1488.3254
1489.0679
1497.3647
1497.9042
1498.2342
1499.5511
1506.2032
1509.3113
1514.3903
1533.7249
1534.0619
1534.6475
1591.3248
1598.0251
1598.4210
1655.7111
1656.4199
1657.0684
1659.4972
1661.4852
1675.4414
1687.8745
1688.3304
1689.4546
1998.5164
3004.5537
3049.1648
3074.8190
3075.3786
3075.8250
3076.0489
3076.0978
3076.3356
3156.3018
3156.8549
3156.9881
3157.5411
3158.1556
3158.5045
3190.1884
3192.2295
3192.4869
3194.2199
3194.6707
3195.4828
3228.2399
3228.9841
3229.1129
3242.1312
3242.2540
3243.0115
3247.0763
3247.2702
3248.1056
3248.4946
3252.1371
3252.3425
3255.7692
3256.4043
3257.0992
3259.3640
3260.7294
3261.0275
3423.5808
3898.5771
Report data
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