GENERAL INFO

Title: 000047108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3
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: -627.332088731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7581 -0.0039 0.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1899 -63.7732 -97.3322 -0.0001 0.0027 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -627.332088729 Eh
Zero-point correction 0.205394 Eh
Thermal correction to Energy 0.218118 Eh
Thermal correction to Enthalpy 0.219062 Eh
Thermal correction to Gibbs Free Energy 0.167683 Eh
Sum of electronic and zero-point Energies -627.126694 Eh
Sum of electronic and thermal Energies -627.113971 Eh
Sum of electronic and thermal Enthalpies -627.113027 Eh
Sum of electronic and thermal Free Energies -627.164406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7581 0.0039 0.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1899 -63.8507 -97.3322 0.0001 0.0027 -0.0095

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