GENERAL INFO

Title: 000198879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -607.195533484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5193 -0.2837 -1.3103 4.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5868 -59.1214 -71.0515 -0.0345 -1.2122 -2.5205

JOB |

Energies

Energy Value Units
SCF Done: -607.195531004 Eh
Zero-point correction 0.165879 Eh
Thermal correction to Energy 0.177419 Eh
Thermal correction to Enthalpy 0.178363 Eh
Thermal correction to Gibbs Free Energy 0.126258 Eh
Sum of electronic and zero-point Energies -607.029652 Eh
Sum of electronic and thermal Energies -607.018112 Eh
Sum of electronic and thermal Enthalpies -607.017168 Eh
Sum of electronic and thermal Free Energies -607.069273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5457 -0.1947 1.1619 4.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5372 -58.7822 -71.4757 -0.0682 -1.3685 1.4765

Report data Creative Commons License
This HTML file Creative Commons License