GENERAL INFO
Title:
000063798
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40396
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 15 N 3 O 2 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:
-1368.29222942
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1112
-1.8920
-1.1818
3.0714
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.8999
-142.3543
-134.8141
-2.0895
-13.3790
11.1525
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1368.29229410
Eh
Zero-point correction
0.286803
Eh
Thermal correction to Energy
0.307520
Eh
Thermal correction to Enthalpy
0.308464
Eh
Thermal correction to Gibbs Free Energy
0.235469
Eh
Sum of electronic and zero-point Energies
-1368.005491
Eh
Sum of electronic and thermal Energies
-1367.984774
Eh
Sum of electronic and thermal Enthalpies
-1367.983830
Eh
Sum of electronic and thermal Free Energies
-1368.056826
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.0632
30.9008
36.5265
45.9389
62.2378
68.5546
89.2736
116.5069
136.6025
140.0435
144.4988
175.5982
183.5526
230.6608
269.7844
301.0920
302.0629
328.2424
343.6432
381.2669
420.9357
432.1837
453.0360
458.2703
464.8251
483.5914
509.3673
519.4548
525.2153
543.7843
550.7195
565.0301
595.2215
603.8833
623.8452
638.0429
669.4500
672.9665
689.7118
722.9610
739.9525
758.1237
785.1038
785.7640
800.9005
835.9869
849.3314
872.2435
898.3599
931.9351
949.4136
979.6603
988.3202
988.6520
998.8356
1003.1885
1020.3419
1041.6460
1047.1035
1058.4522
1060.9804
1100.1344
1121.4086
1155.6304
1164.9802
1174.1094
1197.2143
1218.8011
1239.3839
1249.3436
1252.2948
1267.0248
1284.1960
1293.8711
1326.7740
1376.0294
1393.1649
1400.2774
1433.1546
1435.3344
1453.3771
1457.9065
1469.7487
1476.3865
1485.7786
1540.1786
1564.1772
1591.7159
1603.1755
1611.1599
1615.7576
1621.6215
1674.5384
2978.7049
3025.7638
3055.9487
3091.7292
3125.1983
3134.8290
3137.3578
3138.1517
3149.2008
3154.2764
3163.9438
3169.5176
3173.6253
3522.4675
3675.8522
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1956
-1.8916
-1.0185
3.0718
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.8003
-141.7996
-136.7470
-1.4913
-12.6549
10.9108
Report data
This HTML file