GENERAL INFO
Title:
000104946
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86946
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 27 H 25 N 1 O 4 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1795.66466382
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6875
-2.7307
-3.1755
7.0632
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-189.6313
-171.8803
-201.4098
12.4710
-6.5370
-17.2524
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1795.66468028
Eh
Zero-point correction
0.453704
Eh
Thermal correction to Energy
0.483799
Eh
Thermal correction to Enthalpy
0.484744
Eh
Thermal correction to Gibbs Free Energy
0.387333
Eh
Sum of electronic and zero-point Energies
-1795.210976
Eh
Sum of electronic and thermal Energies
-1795.180881
Eh
Sum of electronic and thermal Enthalpies
-1795.179937
Eh
Sum of electronic and thermal Free Energies
-1795.277347
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.0465
13.7664
21.8733
24.7405
38.4083
40.4264
50.3458
56.1236
60.3376
67.6955
79.5731
105.7710
119.3368
133.9225
138.5179
148.3476
152.9930
190.5032
197.4924
211.5795
229.5863
241.1605
258.2708
273.6410
286.9092
304.1072
334.3436
335.1378
339.8711
357.3673
364.9569
368.1512
395.3343
413.1958
415.4434
418.4101
424.4481
437.3222
467.1204
491.7197
497.3678
509.0264
519.2643
542.6040
570.4828
579.0549
585.0078
608.1647
627.7228
630.5614
640.4091
655.4198
683.2619
686.2181
719.5707
734.6416
736.4093
777.4218
790.3590
792.0254
800.3718
802.7823
807.6052
814.1156
833.4612
834.4462
846.3904
850.5758
861.0405
862.5691
872.7398
873.7464
906.4546
928.3836
934.4841
939.4128
948.8550
964.4117
966.1199
974.3160
989.3392
992.1393
998.3108
1003.4776
1021.0103
1057.3959
1061.5004
1068.3829
1092.2525
1102.9803
1110.8835
1117.9932
1142.0347
1143.3717
1146.0317
1146.9872
1152.3012
1176.3309
1186.6910
1190.1145
1200.6836
1207.8216
1211.5172
1217.0682
1223.1074
1237.2773
1241.8456
1253.7345
1260.6809
1278.5921
1286.9281
1293.8080
1301.4939
1302.6130
1313.0689
1317.3289
1330.3329
1341.1557
1353.0300
1373.7562
1376.6354
1388.9926
1398.0317
1425.0169
1429.5345
1431.2187
1464.8121
1465.7759
1477.3040
1481.2684
1482.0460
1485.1170
1487.0859
1496.4512
1501.8227
1518.6898
1544.7299
1566.7476
1576.2414
1581.5463
1615.6728
1619.2514
1623.7037
2849.1421
2863.8788
2871.4714
2971.6731
3011.9275
3014.8692
3021.1862
3032.6320
3040.9781
3055.4883
3070.9085
3092.6549
3114.0431
3119.4858
3141.6671
3147.6839
3151.8337
3158.9672
3159.2173
3170.1855
3173.5055
3173.6188
3176.0636
3579.4168
3586.0007
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.3005
1.3236
-2.9043
7.0628
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.1141
-190.4446
-193.8014
12.0799
16.7038
16.5622
Report data
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