GENERAL INFO
Title:
000117551
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89460
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 16 N 4 O 4
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:
-985.586961558
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.1018
6.9355
-2.0857
10.1433
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.3645
-125.5477
-121.5000
3.6242
15.5257
1.6516
JOB
|
Energies
Energy
Value
Units
SCF Done:
-985.586928705
Eh
Zero-point correction
0.282458
Eh
Thermal correction to Energy
0.301284
Eh
Thermal correction to Enthalpy
0.302228
Eh
Thermal correction to Gibbs Free Energy
0.232297
Eh
Sum of electronic and zero-point Energies
-985.304471
Eh
Sum of electronic and thermal Energies
-985.285645
Eh
Sum of electronic and thermal Enthalpies
-985.284701
Eh
Sum of electronic and thermal Free Energies
-985.354632
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-17.4489
21.6892
33.8959
42.7441
47.6361
51.2928
67.6064
95.4618
106.9605
112.4723
135.3994
145.1630
185.8391
212.8388
238.7553
254.7485
295.0016
308.2132
329.0715
360.9519
444.1164
475.7555
495.7926
517.2765
577.8191
585.6157
600.9025
624.0125
637.5668
646.3542
655.9395
671.0007
678.5650
729.1046
764.1910
776.9636
783.8310
800.6496
822.5107
844.4665
863.3832
890.1265
898.8077
914.7175
919.6251
950.5166
982.0670
1004.8578
1016.4467
1043.1694
1086.1600
1089.6450
1101.7403
1106.0391
1115.0518
1147.8831
1150.4755
1157.9345
1171.2741
1179.9885
1215.7920
1225.6880
1227.8134
1232.6439
1252.5970
1263.2608
1279.4712
1309.4480
1326.5375
1333.7862
1355.6390
1359.8347
1370.7003
1385.8484
1424.0025
1430.7420
1444.3566
1452.9873
1465.5009
1468.7030
1471.3868
1484.5990
1564.3126
1608.5140
1637.2725
1673.9260
2991.8834
2996.9319
3010.2240
3019.7260
3026.0499
3032.1115
3086.0042
3088.5017
3105.6701
3115.2926
3156.9547
3225.8424
3239.0814
3512.0619
3568.6489
3576.2473
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.8349
-6.3300
-1.1977
10.1435
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.4091
-125.7917
-123.0489
-0.3849
-16.1456
0.8567
Report data
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