GENERAL INFO

Title: 000141652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -434.560006287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4768 -0.5564 -0.2744 2.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1535 -52.6440 -60.8597 0.9703 -0.0805 0.7946

JOB |

Energies

Energy Value Units
SCF Done: -434.560016461 Eh
Zero-point correction 0.128168 Eh
Thermal correction to Energy 0.136982 Eh
Thermal correction to Enthalpy 0.137927 Eh
Thermal correction to Gibbs Free Energy 0.093913 Eh
Sum of electronic and zero-point Energies -434.431848 Eh
Sum of electronic and thermal Energies -434.423034 Eh
Sum of electronic and thermal Enthalpies -434.422090 Eh
Sum of electronic and thermal Free Energies -434.466103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3060 1.0960 -0.0002 2.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9486 -52.8042 -60.9161 -1.2942 -0.0464 0.0171

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