GENERAL INFO

Title: 000291816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O
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: -569.823141124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6938 -2.4317 -0.0054 6.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0873 -84.1309 -69.2638 -5.9141 -0.0119 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -569.823141993 Eh
Zero-point correction 0.158126 Eh
Thermal correction to Energy 0.167743 Eh
Thermal correction to Enthalpy 0.168688 Eh
Thermal correction to Gibbs Free Energy 0.122314 Eh
Sum of electronic and zero-point Energies -569.665016 Eh
Sum of electronic and thermal Energies -569.655399 Eh
Sum of electronic and thermal Enthalpies -569.654454 Eh
Sum of electronic and thermal Free Energies -569.700828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7065 -2.4018 0.0038 6.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9465 -84.0089 -69.2640 -5.8266 0.0092 0.0538

Report data Creative Commons License
This HTML file Creative Commons License