GENERAL INFO
Title:
000108511
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85937
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 21 N 3 O 8 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:
-2050.83959833
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3153
-0.1584
5.5514
7.6874
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-196.2593
-238.4689
-234.6526
-16.3904
-17.9249
-18.8617
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2050.83959976
Eh
Zero-point correction
0.408950
Eh
Thermal correction to Energy
0.441770
Eh
Thermal correction to Enthalpy
0.442714
Eh
Thermal correction to Gibbs Free Energy
0.337973
Eh
Sum of electronic and zero-point Energies
-2050.430650
Eh
Sum of electronic and thermal Energies
-2050.397830
Eh
Sum of electronic and thermal Enthalpies
-2050.396886
Eh
Sum of electronic and thermal Free Energies
-2050.501626
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.4713
10.0918
18.4565
22.7659
34.8602
37.1224
43.2654
44.3112
49.9332
55.6767
72.4275
75.3328
84.5731
90.9814
107.0361
117.4819
124.7596
158.9030
167.1546
174.8448
191.2146
198.2522
199.6949
226.1333
229.6588
232.8570
258.9936
275.6058
278.5674
290.0871
297.0431
306.9474
338.9032
363.9361
373.7031
400.3503
410.7933
410.9986
423.5485
430.6797
455.9337
483.8691
488.8197
502.7386
508.0459
516.2674
525.7649
557.6751
587.9626
594.6473
611.0496
624.9563
625.5439
649.5065
670.8437
683.0551
688.1410
693.3024
695.2768
719.7698
727.6956
735.8117
756.4765
757.2397
763.5711
779.9406
800.5345
820.3110
823.2908
833.1243
847.3860
856.4004
874.2015
890.6835
892.1823
896.5719
905.8704
948.0958
962.2869
968.2822
975.0330
976.5051
980.8131
984.2836
984.7884
985.9125
992.5829
1000.5894
1002.0238
1015.1913
1034.4340
1038.2625
1071.8012
1084.9825
1091.2159
1110.1338
1113.1758
1121.1413
1156.4958
1164.1543
1168.1186
1179.1139
1181.0770
1187.7656
1198.6146
1200.7351
1201.9567
1216.2446
1221.3765
1224.2313
1229.6530
1253.7982
1265.5786
1288.1559
1297.6621
1302.9297
1313.6896
1331.5808
1338.2662
1345.5039
1356.6072
1371.2562
1389.0736
1400.7063
1417.5796
1420.1347
1439.5073
1445.8466
1450.6292
1463.1410
1472.1541
1477.1512
1484.4917
1594.7719
1596.8965
1610.4488
1611.2863
1641.3100
1645.9422
1653.0647
1733.8080
2950.0125
2995.6112
3024.8166
3044.0943
3063.6515
3065.9801
3068.7916
3074.4580
3100.5682
3108.8804
3130.2145
3135.2340
3136.5146
3138.7237
3152.8176
3163.9578
3174.6984
3184.2368
3185.9910
3207.0835
3537.9138
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8298
-6.2202
-4.1305
7.6877
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.8950
-228.0147
-219.5524
-28.2429
-1.9777
-23.4135
Report data
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