GENERAL INFO

Title: 000090325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57427
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: -627.259735179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0574 -0.7450 -0.0798 0.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8143 -96.4569 -86.8815 -22.5283 2.8704 5.1082

JOB |

Energies

Energy Value Units
SCF Done: -627.259752030 Eh
Zero-point correction 0.203542 Eh
Thermal correction to Energy 0.216343 Eh
Thermal correction to Enthalpy 0.217287 Eh
Thermal correction to Gibbs Free Energy 0.162393 Eh
Sum of electronic and zero-point Energies -627.056210 Eh
Sum of electronic and thermal Energies -627.043409 Eh
Sum of electronic and thermal Enthalpies -627.042465 Eh
Sum of electronic and thermal Free Energies -627.097359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1542 0.6927 0.2471 0.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8132 -100.6683 -86.6723 21.8036 4.0091 -3.3595

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