GENERAL INFO

Title: 000243028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148025
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: -489.858069879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0187 -2.8593 0.0007 7.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6679 -60.7104 -65.0716 -5.6009 0.0022 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -489.858052035 Eh
Zero-point correction 0.144549 Eh
Thermal correction to Energy 0.153960 Eh
Thermal correction to Enthalpy 0.154904 Eh
Thermal correction to Gibbs Free Energy 0.109989 Eh
Sum of electronic and zero-point Energies -489.713503 Eh
Sum of electronic and thermal Energies -489.704092 Eh
Sum of electronic and thermal Enthalpies -489.703148 Eh
Sum of electronic and thermal Free Energies -489.748063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6106 3.7066 -0.0003 7.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1443 -62.8374 -65.0713 7.5806 -0.0017 0.0025

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