GENERAL INFO

Title: 000194880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 2 O 1
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: -495.326575140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9821 1.5021 3.3727 7.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8999 -40.3551 -61.6295 -0.4267 8.6406 6.1177

JOB |

Energies

Energy Value Units
SCF Done: -495.326569116 Eh
Zero-point correction 0.181003 Eh
Thermal correction to Energy 0.191295 Eh
Thermal correction to Enthalpy 0.192240 Eh
Thermal correction to Gibbs Free Energy 0.145080 Eh
Sum of electronic and zero-point Energies -495.145566 Eh
Sum of electronic and thermal Energies -495.135274 Eh
Sum of electronic and thermal Enthalpies -495.134329 Eh
Sum of electronic and thermal Free Energies -495.181489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3227 -1.6098 -2.8298 7.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1716 -38.5538 -63.9190 -0.9317 -8.0681 2.9439

Report data Creative Commons License
This HTML file Creative Commons License