GENERAL INFO

Title: 000269229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O2
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: -679.495855551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7537 -5.2681 0.7215 6.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7314 -83.0019 -85.1869 -1.6977 0.8964 5.1292

JOB |

Energies

Energy Value Units
SCF Done: -679.495866985 Eh
Zero-point correction 0.181745 Eh
Thermal correction to Energy 0.195400 Eh
Thermal correction to Enthalpy 0.196344 Eh
Thermal correction to Gibbs Free Energy 0.141111 Eh
Sum of electronic and zero-point Energies -679.314122 Eh
Sum of electronic and thermal Energies -679.300467 Eh
Sum of electronic and thermal Enthalpies -679.299523 Eh
Sum of electronic and thermal Free Energies -679.354756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6810 5.3423 -0.5194 6.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2327 -83.7692 -84.1210 1.2757 0.5486 6.2811

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