GENERAL INFO

Title: 000288528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O2
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: -570.014430161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0143 3.2293 -0.3317 6.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3589 -58.3140 -74.2948 1.8688 0.8866 1.2521

JOB |

Energies

Energy Value Units
SCF Done: -570.014452996 Eh
Zero-point correction 0.170802 Eh
Thermal correction to Energy 0.182037 Eh
Thermal correction to Enthalpy 0.182981 Eh
Thermal correction to Gibbs Free Energy 0.133935 Eh
Sum of electronic and zero-point Energies -569.843651 Eh
Sum of electronic and thermal Energies -569.832416 Eh
Sum of electronic and thermal Enthalpies -569.831472 Eh
Sum of electronic and thermal Free Energies -569.880518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8718 3.4972 -0.0635 6.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0138 -58.8002 -74.1654 -2.6081 1.2187 -1.9912

Report data Creative Commons License
This HTML file Creative Commons License