GENERAL INFO

Title: 000130950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -777.636912956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3146 -0.2876 -0.4724 1.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6979 -103.6391 -101.1642 -4.9948 7.7867 6.9956

JOB |

Energies

Energy Value Units
SCF Done: -777.636910740 Eh
Zero-point correction 0.215098 Eh
Thermal correction to Energy 0.228758 Eh
Thermal correction to Enthalpy 0.229703 Eh
Thermal correction to Gibbs Free Energy 0.172885 Eh
Sum of electronic and zero-point Energies -777.421812 Eh
Sum of electronic and thermal Energies -777.408152 Eh
Sum of electronic and thermal Enthalpies -777.407208 Eh
Sum of electronic and thermal Free Energies -777.464026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3216 -0.2569 0.4705 1.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3650 -104.0451 -100.8438 5.2113 7.5102 -7.0621

Report data Creative Commons License
This HTML file Creative Commons License