GENERAL INFO

Title: 000076077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47540
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: -627.261752962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5474 -0.9071 -2.0180 2.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5596 -90.8375 -75.2644 -1.9136 -3.9434 8.9380

JOB |

Energies

Energy Value Units
SCF Done: -627.261781254 Eh
Zero-point correction 0.203585 Eh
Thermal correction to Energy 0.215972 Eh
Thermal correction to Enthalpy 0.216916 Eh
Thermal correction to Gibbs Free Energy 0.163650 Eh
Sum of electronic and zero-point Energies -627.058196 Eh
Sum of electronic and thermal Energies -627.045810 Eh
Sum of electronic and thermal Enthalpies -627.044866 Eh
Sum of electronic and thermal Free Energies -627.098131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5967 2.1995 -0.0004 2.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3807 -71.4231 -94.9067 4.2570 -0.0061 0.0060

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