GENERAL INFO

Title: 000250810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O2
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: -530.839342910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4884 3.3560 0.0481 3.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1136 -57.5328 -66.3062 10.0602 0.1633 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -530.839342758 Eh
Zero-point correction 0.144630 Eh
Thermal correction to Energy 0.154061 Eh
Thermal correction to Enthalpy 0.155006 Eh
Thermal correction to Gibbs Free Energy 0.109882 Eh
Sum of electronic and zero-point Energies -530.694713 Eh
Sum of electronic and thermal Energies -530.685281 Eh
Sum of electronic and thermal Enthalpies -530.684337 Eh
Sum of electronic and thermal Free Energies -530.729460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4894 -3.3556 -0.0472 3.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2194 -57.9425 -66.3059 -10.2642 -0.1641 0.0195

Report data Creative Commons License
This HTML file Creative Commons License