GENERAL INFO

Title: 000009222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2
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: -379.344966928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6113 0.8148 0.0000 1.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7852 -48.2905 -56.6689 5.5754 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -379.344964805 Eh
Zero-point correction 0.116211 Eh
Thermal correction to Energy 0.122322 Eh
Thermal correction to Enthalpy 0.123266 Eh
Thermal correction to Gibbs Free Energy 0.085988 Eh
Sum of electronic and zero-point Energies -379.228753 Eh
Sum of electronic and thermal Energies -379.222643 Eh
Sum of electronic and thermal Enthalpies -379.221699 Eh
Sum of electronic and thermal Free Energies -379.258977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5950 0.8464 0.0000 1.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6134 -48.4937 -56.6689 5.4227 -0.0001 0.0001

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