GENERAL INFO

Title: 000023388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 3 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: -738.268251076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2916 3.1443 0.5016 4.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3329 -91.1522 -94.9022 -2.0617 1.5001 -2.6254

JOB |

Energies

Energy Value Units
SCF Done: -738.268248986 Eh
Zero-point correction 0.182530 Eh
Thermal correction to Energy 0.195983 Eh
Thermal correction to Enthalpy 0.196927 Eh
Thermal correction to Gibbs Free Energy 0.140114 Eh
Sum of electronic and zero-point Energies -738.085719 Eh
Sum of electronic and thermal Energies -738.072266 Eh
Sum of electronic and thermal Enthalpies -738.071322 Eh
Sum of electronic and thermal Free Energies -738.128135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2968 -3.1219 0.5987 4.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5675 -91.0633 -95.0761 -1.9501 -1.5033 2.5460

Report data Creative Commons License
This HTML file Creative Commons License