GENERAL INFO

Title: 000141383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73395
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: -455.424350177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3962 0.1173 0.0000 2.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7389 -51.9534 -67.7545 0.5778 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -455.424346948 Eh
Zero-point correction 0.127344 Eh
Thermal correction to Energy 0.134295 Eh
Thermal correction to Enthalpy 0.135239 Eh
Thermal correction to Gibbs Free Energy 0.095702 Eh
Sum of electronic and zero-point Energies -455.297003 Eh
Sum of electronic and thermal Energies -455.290052 Eh
Sum of electronic and thermal Enthalpies -455.289107 Eh
Sum of electronic and thermal Free Energies -455.328644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3990 0.0098 0.0000 2.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7633 -51.9282 -67.7545 -0.1080 -0.0003 0.0000

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