GENERAL INFO

Title: 000018786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13283
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: -472.666944335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7219 -1.9488 -0.0007 3.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3661 -56.5363 -68.0261 1.0459 -0.0011 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -472.666943972 Eh
Zero-point correction 0.137842 Eh
Thermal correction to Energy 0.145992 Eh
Thermal correction to Enthalpy 0.146936 Eh
Thermal correction to Gibbs Free Energy 0.103762 Eh
Sum of electronic and zero-point Energies -472.529102 Eh
Sum of electronic and thermal Energies -472.520952 Eh
Sum of electronic and thermal Enthalpies -472.520008 Eh
Sum of electronic and thermal Free Energies -472.563182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7360 1.9290 0.0007 3.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2792 -56.6426 -68.0261 -1.0489 0.0007 0.0012

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