GENERAL INFO

Title: 000131543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -646.494338864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2213 -1.2045 1.1567 6.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.4266 -72.9799 -76.5139 1.4920 0.8125 -4.3002

JOB |

Energies

Energy Value Units
SCF Done: -646.494346149 Eh
Zero-point correction 0.192299 Eh
Thermal correction to Energy 0.206217 Eh
Thermal correction to Enthalpy 0.207161 Eh
Thermal correction to Gibbs Free Energy 0.149880 Eh
Sum of electronic and zero-point Energies -646.302047 Eh
Sum of electronic and thermal Energies -646.288130 Eh
Sum of electronic and thermal Enthalpies -646.287185 Eh
Sum of electronic and thermal Free Energies -646.344466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3406 1.5805 0.0012 7.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.6010 -69.7856 -79.4351 2.6718 -0.0709 -0.0352

Report data Creative Commons License
This HTML file Creative Commons License