GENERAL INFO

Title: 000071146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -737.151778017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0000 2.5758 0.0002 3.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5902 -93.4110 -93.8421 8.2138 -0.0023 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -737.151779099 Eh
Zero-point correction 0.162667 Eh
Thermal correction to Energy 0.174321 Eh
Thermal correction to Enthalpy 0.175265 Eh
Thermal correction to Gibbs Free Energy 0.124262 Eh
Sum of electronic and zero-point Energies -736.989112 Eh
Sum of electronic and thermal Energies -736.977459 Eh
Sum of electronic and thermal Enthalpies -736.976514 Eh
Sum of electronic and thermal Free Energies -737.027517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9925 -2.5844 0.0002 3.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0994 -93.4709 -93.8422 8.4208 0.0013 0.0020

Report data Creative Commons License
This HTML file Creative Commons License