GENERAL INFO

Title: 000257726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3
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: -665.296879636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8468 0.0891 -1.0930 8.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2438 -91.7180 -99.0003 3.6391 7.0075 6.0881

JOB |

Energies

Energy Value Units
SCF Done: -665.296895661 Eh
Zero-point correction 0.209217 Eh
Thermal correction to Energy 0.222823 Eh
Thermal correction to Enthalpy 0.223767 Eh
Thermal correction to Gibbs Free Energy 0.168185 Eh
Sum of electronic and zero-point Energies -665.087678 Eh
Sum of electronic and thermal Energies -665.074073 Eh
Sum of electronic and thermal Enthalpies -665.073128 Eh
Sum of electronic and thermal Free Energies -665.128711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7620 1.6434 0.0505 8.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3579 -94.2541 -95.4830 -3.4699 1.2736 7.3877

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