GENERAL INFO

Title: 000289830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O
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: -494.941879978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6083 2.8947 -2.2750 4.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3312 -59.6719 -67.5596 0.0760 -13.2460 4.2298

JOB |

Energies

Energy Value Units
SCF Done: -494.941897380 Eh
Zero-point correction 0.168617 Eh
Thermal correction to Energy 0.179145 Eh
Thermal correction to Enthalpy 0.180089 Eh
Thermal correction to Gibbs Free Energy 0.130325 Eh
Sum of electronic and zero-point Energies -494.773280 Eh
Sum of electronic and thermal Energies -494.762752 Eh
Sum of electronic and thermal Enthalpies -494.761808 Eh
Sum of electronic and thermal Free Energies -494.811573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4392 -1.2630 -3.5320 4.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3174 -58.6916 -68.4134 -7.7988 10.3663 1.2480

Report data Creative Commons License
This HTML file Creative Commons License