GENERAL INFO

Title: 000278147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177180
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: -489.898228561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2872 2.7022 -0.0053 2.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4824 -50.5858 -67.9582 1.4017 0.0105 -0.0170

JOB |

Energies

Energy Value Units
SCF Done: -489.898230727 Eh
Zero-point correction 0.147397 Eh
Thermal correction to Energy 0.157000 Eh
Thermal correction to Enthalpy 0.157944 Eh
Thermal correction to Gibbs Free Energy 0.112931 Eh
Sum of electronic and zero-point Energies -489.750834 Eh
Sum of electronic and thermal Energies -489.741231 Eh
Sum of electronic and thermal Enthalpies -489.740287 Eh
Sum of electronic and thermal Free Energies -489.785300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1931 -2.7105 0.0053 2.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5496 -50.5216 -67.9582 -1.2235 -0.0108 -0.0166

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