GENERAL INFO

Title: 000123950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 O 1
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: -620.331587340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7423 -12.9261 0.0171 12.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5494 -80.1029 -77.3052 -0.0481 0.0356 0.0813

JOB |

Energies

Energy Value Units
SCF Done: -620.331591180 Eh
Zero-point correction 0.166389 Eh
Thermal correction to Energy 0.178175 Eh
Thermal correction to Enthalpy 0.179119 Eh
Thermal correction to Gibbs Free Energy 0.128489 Eh
Sum of electronic and zero-point Energies -620.165203 Eh
Sum of electronic and thermal Energies -620.153416 Eh
Sum of electronic and thermal Enthalpies -620.152472 Eh
Sum of electronic and thermal Free Energies -620.203102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2529 -12.8865 0.0062 12.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4049 -82.9480 -77.3049 -0.0478 0.0058 -0.0232

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