GENERAL INFO

Title: 000278828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O2
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: -853.642964157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2604 1.8750 -0.7056 2.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4275 -114.6364 -113.2082 11.7114 -6.2840 -0.2503

JOB |

Energies

Energy Value Units
SCF Done: -853.642958239 Eh
Zero-point correction 0.223956 Eh
Thermal correction to Energy 0.239121 Eh
Thermal correction to Enthalpy 0.240065 Eh
Thermal correction to Gibbs Free Energy 0.180388 Eh
Sum of electronic and zero-point Energies -853.419002 Eh
Sum of electronic and thermal Energies -853.403837 Eh
Sum of electronic and thermal Enthalpies -853.402893 Eh
Sum of electronic and thermal Free Energies -853.462570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3573 -1.8822 -0.6409 2.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8829 -111.8418 -114.3566 -14.5953 -2.3643 -1.0888

Report data Creative Commons License
This HTML file Creative Commons License