GENERAL INFO

Title: 000009219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8189
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: -379.338619020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0818 0.5135 -0.0001 4.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1207 -42.0181 -56.6150 7.9282 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -379.338629234 Eh
Zero-point correction 0.116091 Eh
Thermal correction to Energy 0.122262 Eh
Thermal correction to Enthalpy 0.123206 Eh
Thermal correction to Gibbs Free Energy 0.085791 Eh
Sum of electronic and zero-point Energies -379.222538 Eh
Sum of electronic and thermal Energies -379.216367 Eh
Sum of electronic and thermal Enthalpies -379.215423 Eh
Sum of electronic and thermal Free Energies -379.252839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0985 -0.3561 0.0001 4.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7155 -42.6515 -56.6150 -8.1841 0.0005 0.0001

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