GENERAL INFO

Title: 000129975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 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: -757.001931008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8929 0.0876 0.0805 4.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2318 -97.5860 -89.5258 -0.0551 0.1812 -5.5289

JOB |

Energies

Energy Value Units
SCF Done: -757.001935490 Eh
Zero-point correction 0.147835 Eh
Thermal correction to Energy 0.160156 Eh
Thermal correction to Enthalpy 0.161101 Eh
Thermal correction to Gibbs Free Energy 0.107856 Eh
Sum of electronic and zero-point Energies -756.854100 Eh
Sum of electronic and thermal Energies -756.841779 Eh
Sum of electronic and thermal Enthalpies -756.840835 Eh
Sum of electronic and thermal Free Energies -756.894079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8940 -0.0060 0.0079 4.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9973 -96.4793 -90.6265 -0.0050 0.0707 -6.1833

Report data Creative Commons License
This HTML file Creative Commons License