GENERAL INFO

Title: 000069318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42370
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: -379.311717974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4648 2.5442 0.0003 4.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6608 -42.3066 -56.5659 6.8579 0.0017 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -379.311731278 Eh
Zero-point correction 0.113572 Eh
Thermal correction to Energy 0.121062 Eh
Thermal correction to Enthalpy 0.122007 Eh
Thermal correction to Gibbs Free Energy 0.081277 Eh
Sum of electronic and zero-point Energies -379.198160 Eh
Sum of electronic and thermal Energies -379.190669 Eh
Sum of electronic and thermal Enthalpies -379.189725 Eh
Sum of electronic and thermal Free Energies -379.230455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3834 -2.6515 -0.0003 4.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4230 -42.8693 -56.5663 -7.6375 -0.0019 0.0009

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