GENERAL INFO

Title: 000226646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2
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: -646.165856253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8131 4.7275 -2.1072 5.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8095 -83.6681 -76.5505 -19.4183 18.1201 -6.3631

JOB |

Energies

Energy Value Units
SCF Done: -646.165842520 Eh
Zero-point correction 0.182338 Eh
Thermal correction to Energy 0.195964 Eh
Thermal correction to Enthalpy 0.196909 Eh
Thermal correction to Gibbs Free Energy 0.140001 Eh
Sum of electronic and zero-point Energies -645.983505 Eh
Sum of electronic and thermal Energies -645.969878 Eh
Sum of electronic and thermal Enthalpies -645.968934 Eh
Sum of electronic and thermal Free Energies -646.025842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4922 -5.2423 -1.0062 5.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8624 -83.7303 -80.3448 -23.5321 -13.3231 6.2029

Report data Creative Commons License
This HTML file Creative Commons License