GENERAL INFO
Title:
000068633
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/43368
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 23 N 3 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:
-1599.42071004
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0094
4.2503
1.0318
4.8132
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.9276
-154.3748
-170.6232
12.7830
-2.5974
-0.8455
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1599.42081033
Eh
Zero-point correction
0.393481
Eh
Thermal correction to Energy
0.420197
Eh
Thermal correction to Enthalpy
0.421141
Eh
Thermal correction to Gibbs Free Energy
0.333387
Eh
Sum of electronic and zero-point Energies
-1599.027330
Eh
Sum of electronic and thermal Energies
-1599.000613
Eh
Sum of electronic and thermal Enthalpies
-1598.999669
Eh
Sum of electronic and thermal Free Energies
-1599.087424
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.2951
20.3625
21.2919
35.4925
47.4749
51.8837
57.4922
71.3192
86.9673
108.8659
130.3712
135.7394
161.1075
177.1525
205.5877
209.2158
212.9561
238.2027
243.3820
245.3504
251.8934
271.3698
280.2507
288.2513
295.1748
325.6512
342.7603
346.1559
360.7793
390.2921
398.0441
406.6363
421.7630
454.8556
463.7747
482.5651
490.8366
509.5488
532.2026
544.0205
548.6002
582.4968
599.0414
614.4768
617.5155
632.1347
666.8560
689.9080
706.3509
719.4536
729.6179
753.9156
764.1499
823.8510
830.4283
836.1376
838.7229
857.5237
895.1795
899.7303
907.6644
931.0310
938.4604
945.4097
946.8540
972.7332
979.5853
982.7482
987.4447
990.7316
999.9414
1009.9310
1023.9458
1035.0511
1039.3887
1069.1277
1071.5324
1102.1013
1119.6760
1127.6477
1138.3281
1167.9247
1169.2126
1176.4139
1177.3074
1180.8055
1190.1081
1200.4158
1207.7664
1219.6254
1231.3683
1246.4479
1250.1277
1280.9054
1292.2055
1300.3061
1335.7310
1350.1058
1358.4041
1374.8438
1378.3663
1386.8617
1388.1081
1393.7828
1404.9229
1407.7924
1441.0453
1450.4261
1459.6830
1463.1775
1464.0599
1470.9899
1479.2199
1479.6322
1479.8990
1481.3099
1597.4321
1613.0961
1641.2865
1684.7796
1728.1458
2874.7440
2976.8548
2982.4364
2988.2022
2989.6340
3020.8065
3048.5123
3070.5151
3077.2538
3082.8759
3086.7761
3086.8106
3094.1051
3107.4931
3114.2391
3119.5856
3126.8282
3128.4851
3139.7707
3152.2698
3163.5838
3514.7475
3518.7329
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9809
4.1417
-1.4445
4.8129
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.4596
-155.9138
-170.8803
-13.9600
0.5104
-0.9031
Report data
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