GENERAL INFO

Title: 000084625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -720.028312880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8781 -0.1089 -0.0267 3.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3354 -89.0917 -87.1829 19.5958 0.5275 -0.2103

JOB |

Energies

Energy Value Units
SCF Done: -720.028313673 Eh
Zero-point correction 0.165218 Eh
Thermal correction to Energy 0.177526 Eh
Thermal correction to Enthalpy 0.178470 Eh
Thermal correction to Gibbs Free Energy 0.125604 Eh
Sum of electronic and zero-point Energies -719.863095 Eh
Sum of electronic and thermal Energies -719.850788 Eh
Sum of electronic and thermal Enthalpies -719.849844 Eh
Sum of electronic and thermal Free Energies -719.902709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8781 0.1130 0.0025 3.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2782 -89.1316 -87.1732 19.5232 0.0010 0.0277

Report data Creative Commons License
This HTML file Creative Commons License