GENERAL INFO
Title:
000117558
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89455
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 13 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:
-962.338772903
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0988
-1.4228
2.4730
2.8548
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.2708
-111.7772
-107.8043
6.2990
-5.6918
-1.1601
JOB
|
Energies
Energy
Value
Units
SCF Done:
-962.338722504
Eh
Zero-point correction
0.241306
Eh
Thermal correction to Energy
0.259770
Eh
Thermal correction to Enthalpy
0.260714
Eh
Thermal correction to Gibbs Free Energy
0.192758
Eh
Sum of electronic and zero-point Energies
-962.097416
Eh
Sum of electronic and thermal Energies
-962.078953
Eh
Sum of electronic and thermal Enthalpies
-962.078009
Eh
Sum of electronic and thermal Free Energies
-962.145964
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.0438
27.4507
38.2786
49.6953
75.2565
92.0187
108.1336
140.4803
158.0331
176.7097
196.7530
209.1471
228.9177
261.7427
264.4866
290.3313
310.3324
339.1555
359.8159
396.1722
425.0790
436.1915
509.3686
513.2452
526.3418
547.0753
557.6010
568.5636
597.4410
644.0468
663.4950
671.3718
697.6157
711.4156
788.5226
794.3804
830.2667
847.3836
856.4279
867.3355
891.9252
923.1156
942.2584
960.3760
1022.3513
1032.4905
1038.9006
1060.5011
1122.2626
1136.2919
1154.6699
1176.2858
1178.8830
1209.9625
1221.2922
1231.1481
1247.4346
1257.1913
1296.0795
1318.5886
1320.7756
1327.9982
1366.1177
1369.7047
1379.7874
1381.0527
1400.3144
1419.4473
1431.6040
1447.8263
1452.5395
1469.5849
1475.0032
1541.7190
1579.2802
1620.4749
1632.7627
2990.0575
2999.2809
3009.7637
3040.7052
3109.5154
3122.6327
3157.7092
3159.3146
3244.4648
3444.8746
3540.2773
3570.0458
3695.4827
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2529
1.2907
2.5340
2.8550
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.4877
-110.8195
-107.5052
6.4258
5.4420
1.5325
Report data
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