GENERAL INFO

Title: 000006956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.929371457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3042 -0.0275 -0.0218 0.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8944 -79.8430 -72.3264 -0.0143 -0.0262 11.9628

JOB |

Energies

Energy Value Units
SCF Done: -568.929391942 Eh
Zero-point correction 0.151490 Eh
Thermal correction to Energy 0.161494 Eh
Thermal correction to Enthalpy 0.162438 Eh
Thermal correction to Gibbs Free Energy 0.115899 Eh
Sum of electronic and zero-point Energies -568.777902 Eh
Sum of electronic and thermal Energies -568.767898 Eh
Sum of electronic and thermal Enthalpies -568.766954 Eh
Sum of electronic and thermal Free Energies -568.813493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3047 -0.0238 0.0261 0.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8907 -83.8195 -68.3503 -0.0692 -0.0650 -9.8698

Report data Creative Commons License
This HTML file Creative Commons License