GENERAL INFO

Title: 000211469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N4
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: -488.688419508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0185 0.3201 0.0003 1.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0653 -60.5310 -66.1150 6.7709 -0.0013 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -488.688419891 Eh
Zero-point correction 0.125864 Eh
Thermal correction to Energy 0.133958 Eh
Thermal correction to Enthalpy 0.134902 Eh
Thermal correction to Gibbs Free Energy 0.091581 Eh
Sum of electronic and zero-point Energies -488.562555 Eh
Sum of electronic and thermal Energies -488.554462 Eh
Sum of electronic and thermal Enthalpies -488.553517 Eh
Sum of electronic and thermal Free Energies -488.596839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0200 0.3154 0.0004 1.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9773 -60.5849 -66.1150 6.8134 0.0003 0.0006

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