GENERAL INFO

Title: 000281995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2
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: -379.314376646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0276 2.2963 -0.0003 4.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2534 -48.8452 -53.4916 -3.6288 -0.0010 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -379.314375484 Eh
Zero-point correction 0.111972 Eh
Thermal correction to Energy 0.119135 Eh
Thermal correction to Enthalpy 0.120079 Eh
Thermal correction to Gibbs Free Energy 0.080113 Eh
Sum of electronic and zero-point Energies -379.202403 Eh
Sum of electronic and thermal Energies -379.195240 Eh
Sum of electronic and thermal Enthalpies -379.194296 Eh
Sum of electronic and thermal Free Energies -379.234262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0501 2.2563 0.0003 4.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2475 -48.9711 -53.4916 3.4265 -0.0011 0.0005

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