GENERAL INFO

Title: 000082063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52506
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: -379.311454352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1848 -0.7737 -0.0008 1.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1667 -41.9785 -53.4694 3.3455 0.0025 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -379.311456686 Eh
Zero-point correction 0.112300 Eh
Thermal correction to Energy 0.120141 Eh
Thermal correction to Enthalpy 0.121086 Eh
Thermal correction to Gibbs Free Energy 0.079706 Eh
Sum of electronic and zero-point Energies -379.199157 Eh
Sum of electronic and thermal Energies -379.191315 Eh
Sum of electronic and thermal Enthalpies -379.190371 Eh
Sum of electronic and thermal Free Energies -379.231751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1042 0.8848 -0.0008 1.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2772 -43.0212 -53.4697 6.1859 -0.0023 0.0012

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