GENERAL INFO

Title: 000253506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155705
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: -489.879885145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9933 4.8914 -0.3305 5.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8062 -66.2536 -64.3772 -12.2419 0.5197 0.5158

JOB |

Energies

Energy Value Units
SCF Done: -489.879891516 Eh
Zero-point correction 0.146006 Eh
Thermal correction to Energy 0.154799 Eh
Thermal correction to Enthalpy 0.155744 Eh
Thermal correction to Gibbs Free Energy 0.112235 Eh
Sum of electronic and zero-point Energies -489.733885 Eh
Sum of electronic and thermal Energies -489.725092 Eh
Sum of electronic and thermal Enthalpies -489.724148 Eh
Sum of electronic and thermal Free Energies -489.767656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6084 -5.1176 -0.0001 5.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2090 -69.0697 -64.3285 11.6857 0.0044 0.0028

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