GENERAL INFO

Title: 000136651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -455.339812960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3777 -0.0001 -1.0225 6.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3561 -70.9869 -59.7945 0.0002 2.1322 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -455.339817050 Eh
Zero-point correction 0.123488 Eh
Thermal correction to Energy 0.132098 Eh
Thermal correction to Enthalpy 0.133042 Eh
Thermal correction to Gibbs Free Energy 0.089552 Eh
Sum of electronic and zero-point Energies -455.216329 Eh
Sum of electronic and thermal Energies -455.207719 Eh
Sum of electronic and thermal Enthalpies -455.206775 Eh
Sum of electronic and thermal Free Energies -455.250265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4053 0.0000 0.8335 6.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7433 -70.9870 -59.7086 0.0000 1.9207 0.0000

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