GENERAL INFO
Title:
000065716
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38339
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 17 N 5 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:
-1040.65271551
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.7623
1.7108
-0.3041
6.9819
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.0809
-117.2495
-126.5179
14.7971
-10.4819
3.7399
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1040.65268296
Eh
Zero-point correction
0.294568
Eh
Thermal correction to Energy
0.314933
Eh
Thermal correction to Enthalpy
0.315877
Eh
Thermal correction to Gibbs Free Energy
0.241184
Eh
Sum of electronic and zero-point Energies
-1040.358115
Eh
Sum of electronic and thermal Energies
-1040.337750
Eh
Sum of electronic and thermal Enthalpies
-1040.336806
Eh
Sum of electronic and thermal Free Energies
-1040.411499
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.2415
12.3310
26.8456
41.1889
53.0781
72.4825
94.0330
116.8640
133.9022
153.5096
163.8838
209.7453
212.8969
225.3001
238.2936
247.1488
260.9708
293.1825
314.2028
345.8391
360.8648
368.4416
389.4988
401.2379
443.3849
485.2935
487.7163
558.3540
562.6145
566.0048
621.6128
643.8813
658.5363
679.9027
712.9840
733.0176
750.3092
771.3986
793.3573
826.8920
849.9418
910.5731
911.7677
917.6121
923.8693
929.0734
964.2466
975.0866
1009.2901
1018.9118
1025.3823
1050.1695
1058.8085
1072.2968
1081.1945
1125.0314
1131.0312
1136.8186
1143.7217
1148.9669
1171.3326
1174.9531
1196.0605
1200.5154
1221.0814
1262.4709
1265.5868
1283.7023
1293.9239
1311.4668
1331.9290
1336.6962
1343.0377
1345.8036
1365.9673
1374.1125
1374.3482
1388.3535
1430.9327
1436.8242
1450.5270
1452.3823
1460.8783
1465.9750
1467.0965
1474.2827
1480.5715
1509.4593
1549.6266
1585.7975
1668.5116
2764.2601
2852.8112
2856.5777
2865.4967
2868.9252
2882.0944
2990.9095
3019.8407
3021.7143
3023.8493
3029.3543
3034.7685
3056.5653
3077.6730
3241.7570
3260.3384
3355.0742
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.7416
-1.8103
-0.1345
6.9818
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-170.6841
-118.3832
-125.4729
-15.3371
8.9403
5.3313
Report data
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