GENERAL INFO
Title:
000107461
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85025
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 15 N 3 O 6
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:
-1042.49790285
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0254
-9.6455
-2.2435
9.9559
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.1143
-114.8412
-116.5834
-15.2695
14.3581
11.0918
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1042.49784854
Eh
Zero-point correction
0.266379
Eh
Thermal correction to Energy
0.285096
Eh
Thermal correction to Enthalpy
0.286040
Eh
Thermal correction to Gibbs Free Energy
0.217647
Eh
Sum of electronic and zero-point Energies
-1042.231470
Eh
Sum of electronic and thermal Energies
-1042.212753
Eh
Sum of electronic and thermal Enthalpies
-1042.211808
Eh
Sum of electronic and thermal Free Energies
-1042.280202
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-29.6602
17.8533
30.8489
42.4336
62.2825
78.6882
91.3908
115.2720
126.1396
166.7251
186.4098
187.0433
221.9385
246.5517
257.6050
282.4528
292.7477
307.2891
329.4961
358.7137
381.6329
390.1453
448.0724
484.8198
524.8705
528.1473
555.9403
559.3500
571.6882
592.7705
639.5018
645.2128
677.7781
693.1282
724.7279
751.7524
759.1711
762.0738
795.5984
806.5152
845.4567
877.1744
910.7871
934.2506
959.2157
971.9627
978.5088
988.7442
997.5180
1026.4601
1031.2324
1033.7528
1053.8665
1068.0444
1077.7731
1088.1049
1158.5654
1170.7789
1181.7667
1196.3825
1206.4861
1230.9825
1242.6162
1246.9123
1256.8188
1273.3054
1280.6225
1318.5470
1323.1526
1335.8314
1351.2276
1374.2012
1383.3382
1387.5035
1414.6088
1436.0453
1454.8633
1461.0294
1467.1186
1467.9674
1523.8842
1574.7092
1629.1379
1679.2106
2937.9990
2970.2074
2985.7915
2991.2297
2996.6948
3030.2715
3071.5047
3097.4273
3137.6681
3150.4972
3176.7020
3271.0304
3437.5815
3529.1877
3577.8395
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4602
9.5406
2.4423
9.9559
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.7158
-117.6194
-115.4210
16.6814
-13.5901
10.1174
Report data
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