GENERAL INFO

Title: 000294468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O
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: -663.132148365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0484 -2.3059 -4.0530 5.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1043 -88.9645 -94.8083 0.8352 -3.1073 -0.2461

JOB |

Energies

Energy Value Units
SCF Done: -663.132156212 Eh
Zero-point correction 0.176470 Eh
Thermal correction to Energy 0.189473 Eh
Thermal correction to Enthalpy 0.190418 Eh
Thermal correction to Gibbs Free Energy 0.134920 Eh
Sum of electronic and zero-point Energies -662.955687 Eh
Sum of electronic and thermal Energies -662.942683 Eh
Sum of electronic and thermal Enthalpies -662.941739 Eh
Sum of electronic and thermal Free Energies -662.997236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0527 -3.7383 2.7841 5.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6178 -88.8481 -91.7445 -0.3165 -5.1172 0.9558

Report data Creative Commons License
This HTML file Creative Commons License