GENERAL INFO

Title: 000279242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O2
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: -640.237726330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6042 1.6336 0.0013 4.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0782 -71.8339 -76.0283 -8.5594 0.0092 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -640.237724561 Eh
Zero-point correction 0.154553 Eh
Thermal correction to Energy 0.165653 Eh
Thermal correction to Enthalpy 0.166597 Eh
Thermal correction to Gibbs Free Energy 0.116634 Eh
Sum of electronic and zero-point Energies -640.083171 Eh
Sum of electronic and thermal Energies -640.072072 Eh
Sum of electronic and thermal Enthalpies -640.071127 Eh
Sum of electronic and thermal Free Energies -640.121091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5467 -1.7875 0.0014 4.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0372 -72.6796 -76.0284 8.7036 -0.0150 0.0098

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