GENERAL INFO
Title:
000104856
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86967
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 15 N 3 O 2
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:
-703.773355498
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6118
-3.6207
-5.0904
6.4513
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.7928
-99.6694
-85.2328
-16.1212
1.3570
-2.8444
JOB
|
Energies
Energy
Value
Units
SCF Done:
-703.773343670
Eh
Zero-point correction
0.242446
Eh
Thermal correction to Energy
0.258346
Eh
Thermal correction to Enthalpy
0.259291
Eh
Thermal correction to Gibbs Free Energy
0.196171
Eh
Sum of electronic and zero-point Energies
-703.530898
Eh
Sum of electronic and thermal Energies
-703.514997
Eh
Sum of electronic and thermal Enthalpies
-703.514053
Eh
Sum of electronic and thermal Free Energies
-703.577173
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.7205
26.7612
34.7207
57.5734
68.7874
89.7663
115.2860
149.5881
197.6013
213.6018
223.7832
230.0455
265.2116
304.6483
346.5879
357.5270
372.4220
396.5511
472.1703
502.4329
531.6970
599.4428
621.1523
675.9880
722.9406
747.3734
770.2871
814.2816
819.6012
874.3408
919.9342
928.6797
947.4911
970.4340
988.9692
1000.6900
1019.9565
1036.1887
1048.9777
1063.4206
1080.5367
1095.5780
1126.5457
1149.1226
1170.5520
1194.8841
1199.8063
1225.1462
1254.7975
1261.3927
1284.5272
1291.0106
1309.5392
1326.0977
1340.0001
1350.9125
1359.3901
1369.9446
1380.5917
1404.1605
1417.6308
1457.5184
1460.9665
1470.5863
1477.4063
1481.1760
1494.4373
1557.0337
1583.9333
2945.7960
2966.0462
2977.5779
2987.5099
3015.9418
3024.9434
3040.0521
3064.0191
3079.3656
3097.9983
3122.6095
3128.6823
3136.8151
3165.2394
3543.8227
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7054
3.1724
5.3522
6.4512
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.4157
-99.6825
-85.8401
15.4063
-0.5884
-4.9288
Report data
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