GENERAL INFO

Title: 000031907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 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: -835.555370704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1748 0.2683 -0.0238 6.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0162 -104.7402 -107.4378 0.1427 -0.0277 -0.1898

JOB |

Energies

Energy Value Units
SCF Done: -835.555379382 Eh
Zero-point correction 0.207034 Eh
Thermal correction to Energy 0.221960 Eh
Thermal correction to Enthalpy 0.222904 Eh
Thermal correction to Gibbs Free Energy 0.163204 Eh
Sum of electronic and zero-point Energies -835.348346 Eh
Sum of electronic and thermal Energies -835.333420 Eh
Sum of electronic and thermal Enthalpies -835.332475 Eh
Sum of electronic and thermal Free Energies -835.392176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1769 0.2154 0.0029 6.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8185 -104.7143 -107.4516 0.0392 -0.0129 -0.0020

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