GENERAL INFO

Title: 000032008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 1
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: -741.666099239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0969 -4.2930 1.0244 5.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0525 -85.4860 -101.6435 -2.8968 -6.9524 -0.3863

JOB |

Energies

Energy Value Units
SCF Done: -741.666100357 Eh
Zero-point correction 0.235512 Eh
Thermal correction to Energy 0.250642 Eh
Thermal correction to Enthalpy 0.251586 Eh
Thermal correction to Gibbs Free Energy 0.191839 Eh
Sum of electronic and zero-point Energies -741.430589 Eh
Sum of electronic and thermal Energies -741.415459 Eh
Sum of electronic and thermal Enthalpies -741.414514 Eh
Sum of electronic and thermal Free Energies -741.474261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0700 -4.2623 1.2156 5.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5638 -85.7417 -101.8888 -2.4936 -7.1692 -0.8021

Report data Creative Commons License
This HTML file Creative Commons License