GENERAL INFO

Title: 000013433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 2
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: -644.912212904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2747 5.9144 -0.0002 7.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1474 -79.3583 -82.0079 10.0993 -0.0021 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -644.912212015 Eh
Zero-point correction 0.160547 Eh
Thermal correction to Energy 0.171163 Eh
Thermal correction to Enthalpy 0.172107 Eh
Thermal correction to Gibbs Free Energy 0.123700 Eh
Sum of electronic and zero-point Energies -644.751665 Eh
Sum of electronic and thermal Energies -644.741049 Eh
Sum of electronic and thermal Enthalpies -644.740105 Eh
Sum of electronic and thermal Free Energies -644.788512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2501 5.9320 -0.0002 7.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9432 -78.6066 -82.0080 9.6939 -0.0015 0.0012

Report data Creative Commons License
This HTML file Creative Commons License