GENERAL INFO

Title: 000127464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 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: -968.147370234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5182 -4.7276 3.9561 7.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5636 -116.7744 -116.9326 -8.9392 7.6978 -7.7572

JOB |

Energies

Energy Value Units
SCF Done: -968.147372680 Eh
Zero-point correction 0.257293 Eh
Thermal correction to Energy 0.274542 Eh
Thermal correction to Enthalpy 0.275486 Eh
Thermal correction to Gibbs Free Energy 0.210915 Eh
Sum of electronic and zero-point Energies -967.890079 Eh
Sum of electronic and thermal Energies -967.872831 Eh
Sum of electronic and thermal Enthalpies -967.871887 Eh
Sum of electronic and thermal Free Energies -967.936458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2489 6.3533 0.0067 7.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1100 -109.8139 -124.5331 10.5877 -0.1278 0.0278

Report data Creative Commons License
This HTML file Creative Commons License