GENERAL INFO

Title: 000083432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3
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: -472.653178914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2234 0.7544 -0.0001 3.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7007 -57.1181 -67.9506 -3.9260 0.0063 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -472.653179130 Eh
Zero-point correction 0.136922 Eh
Thermal correction to Energy 0.144156 Eh
Thermal correction to Enthalpy 0.145100 Eh
Thermal correction to Gibbs Free Energy 0.104578 Eh
Sum of electronic and zero-point Energies -472.516257 Eh
Sum of electronic and thermal Energies -472.509023 Eh
Sum of electronic and thermal Enthalpies -472.508079 Eh
Sum of electronic and thermal Free Energies -472.548601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2325 0.7144 0.0000 3.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6141 -57.2263 -67.9505 3.9954 0.0057 -0.0047

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