GENERAL INFO

Title: 000208415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -722.562287373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5072 0.2958 0.1136 5.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5228 -96.8523 -85.8777 4.4514 0.8583 1.3596

JOB |

Energies

Energy Value Units
SCF Done: -722.562295556 Eh
Zero-point correction 0.211818 Eh
Thermal correction to Energy 0.225177 Eh
Thermal correction to Enthalpy 0.226121 Eh
Thermal correction to Gibbs Free Energy 0.171023 Eh
Sum of electronic and zero-point Energies -722.350478 Eh
Sum of electronic and thermal Energies -722.337119 Eh
Sum of electronic and thermal Enthalpies -722.336175 Eh
Sum of electronic and thermal Free Energies -722.391272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5068 -0.3202 -0.0432 5.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1667 -96.7156 -86.0436 4.6889 -0.6744 -2.1177

Report data Creative Commons License
This HTML file Creative Commons License