GENERAL INFO
Title:
000110825
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88829
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 11 N 5 O 3
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:
-923.893469166
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2995
2.2580
-2.0873
3.8396
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.0115
-119.6596
-113.0623
14.3921
-4.7872
-2.6435
JOB
|
Energies
Energy
Value
Units
SCF Done:
-923.893464280
Eh
Zero-point correction
0.215456
Eh
Thermal correction to Energy
0.232528
Eh
Thermal correction to Enthalpy
0.233472
Eh
Thermal correction to Gibbs Free Energy
0.168369
Eh
Sum of electronic and zero-point Energies
-923.678008
Eh
Sum of electronic and thermal Energies
-923.660936
Eh
Sum of electronic and thermal Enthalpies
-923.659992
Eh
Sum of electronic and thermal Free Energies
-923.725095
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-11.6539
18.7948
36.3312
47.1767
62.4162
78.5855
88.2497
133.5456
137.6178
154.2478
192.8073
216.4917
250.0355
275.9885
308.2356
322.3506
347.2848
377.3277
380.5476
400.0111
447.7389
484.4199
511.4480
524.9474
562.1921
587.3282
603.6005
621.6922
657.4192
670.0615
683.9942
729.9133
740.2184
745.0331
781.5707
838.3698
865.1024
900.7896
913.0966
920.6742
956.0409
972.4427
1002.6762
1005.3554
1040.3118
1049.3546
1053.7999
1065.7428
1147.5497
1177.3902
1188.7373
1191.1225
1204.3454
1225.0809
1258.1177
1269.2646
1291.1906
1347.9640
1357.9055
1369.9699
1402.7178
1404.6052
1416.5921
1425.6963
1449.4712
1451.4143
1468.6514
1474.3565
1479.9443
1563.3288
1578.2087
1614.3017
1676.4340
2982.7870
2984.8660
2987.4313
3060.2137
3065.3879
3096.0818
3116.0268
3140.0942
3165.1364
3168.1542
3610.3362
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2247
-2.3929
2.0166
3.8395
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.2991
-117.8840
-113.5157
-16.0739
3.8892
-2.6700
Report data
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