GENERAL INFO

Title: 000185974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 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: -640.268234985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7099 -0.0552 0.1248 5.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3800 -82.8218 -75.2199 -0.8406 -0.0565 -0.2388

JOB |

Energies

Energy Value Units
SCF Done: -640.268240872 Eh
Zero-point correction 0.156737 Eh
Thermal correction to Energy 0.168267 Eh
Thermal correction to Enthalpy 0.169211 Eh
Thermal correction to Gibbs Free Energy 0.119187 Eh
Sum of electronic and zero-point Energies -640.111503 Eh
Sum of electronic and thermal Energies -640.099974 Eh
Sum of electronic and thermal Enthalpies -640.099030 Eh
Sum of electronic and thermal Free Energies -640.149054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7116 -0.0306 0.0007 5.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9460 -82.8494 -75.2100 -0.5132 -0.0035 0.0000

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