GENERAL INFO
Title:
000124942
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90572
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 22 N 2 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:
-1582.04016158
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8678
-2.4827
3.5376
5.1867
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.8786
-171.3318
-170.7528
-10.4514
24.6256
4.4601
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1582.04004541
Eh
Zero-point correction
0.379959
Eh
Thermal correction to Energy
0.407822
Eh
Thermal correction to Enthalpy
0.408766
Eh
Thermal correction to Gibbs Free Energy
0.317750
Eh
Sum of electronic and zero-point Energies
-1581.660086
Eh
Sum of electronic and thermal Energies
-1581.632224
Eh
Sum of electronic and thermal Enthalpies
-1581.631280
Eh
Sum of electronic and thermal Free Energies
-1581.722295
Eh
IR spectrum
Selected frequency:
.... select ....
Base
3.0696
19.5747
31.1587
33.5996
41.1879
47.4315
50.3816
55.8122
67.9432
98.2361
127.9243
134.1557
169.2449
179.1856
182.7285
185.1209
192.8849
205.1577
214.6730
220.2721
230.5996
233.2707
239.1206
262.1440
276.6017
286.5468
288.3619
302.0795
324.6523
343.8017
364.7208
410.4482
421.1260
439.9678
454.3897
503.4446
514.7077
523.4469
528.9888
541.0499
545.6409
552.0555
553.5861
561.1565
576.1826
580.9010
598.1453
605.7449
636.3132
713.3056
714.0019
743.7608
746.8813
749.3726
767.2775
773.0548
811.0544
824.2378
847.2206
870.7390
897.8037
899.7564
929.8383
930.1893
936.0890
938.0981
949.7201
961.2871
973.2404
979.7932
1015.1851
1019.2759
1029.5629
1044.2909
1049.6252
1051.2822
1056.1889
1058.7288
1060.2108
1109.8073
1115.6391
1126.4494
1145.6508
1175.3753
1188.2924
1190.7963
1229.8775
1261.0868
1262.4185
1271.6954
1283.5545
1306.9512
1308.6041
1309.4780
1349.4600
1363.6276
1395.2027
1396.9486
1398.9266
1404.7450
1405.0885
1411.7750
1419.7959
1441.8139
1456.4832
1459.1455
1469.4382
1471.2800
1472.8477
1473.7803
1475.3292
1491.4267
1550.5083
1577.9451
1587.7203
1594.4872
1612.9546
1617.5545
1667.1527
2981.3118
2988.1498
2991.0181
3001.3413
3036.8442
3056.2261
3064.1883
3077.0354
3086.6820
3093.3389
3099.1644
3100.6622
3127.9478
3128.3959
3131.5761
3139.1496
3154.7657
3168.7905
3226.5407
3470.1194
3501.6423
3606.8363
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7545
3.8686
2.0863
5.1871
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.0573
-172.8022
-167.7478
-20.7439
-17.7912
-1.8530
Report data
This HTML file