GENERAL INFO

Title: 000264583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4
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: -489.889524060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9958 -0.2078 -0.0043 2.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8809 -55.1800 -64.8109 -1.0850 0.0171 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -489.889539382 Eh
Zero-point correction 0.146621 Eh
Thermal correction to Energy 0.156088 Eh
Thermal correction to Enthalpy 0.157032 Eh
Thermal correction to Gibbs Free Energy 0.111879 Eh
Sum of electronic and zero-point Energies -489.742918 Eh
Sum of electronic and thermal Energies -489.733452 Eh
Sum of electronic and thermal Enthalpies -489.732508 Eh
Sum of electronic and thermal Free Energies -489.777660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0058 -0.0415 0.0002 2.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8494 -55.4739 -64.8111 2.4829 -0.0009 -0.0006

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