GENERAL INFO

Title: 000252984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O
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: -833.805008556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3510 2.8813 -0.5709 4.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8233 -103.6704 -108.4239 2.5142 -8.5921 3.7588

JOB |

Energies

Energy Value Units
SCF Done: -833.805031902 Eh
Zero-point correction 0.235652 Eh
Thermal correction to Energy 0.250644 Eh
Thermal correction to Enthalpy 0.251589 Eh
Thermal correction to Gibbs Free Energy 0.192187 Eh
Sum of electronic and zero-point Energies -833.569380 Eh
Sum of electronic and thermal Energies -833.554387 Eh
Sum of electronic and thermal Enthalpies -833.553443 Eh
Sum of electronic and thermal Free Energies -833.612845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7457 2.1791 1.0385 4.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5473 -109.6856 -110.3453 3.7624 6.2298 -7.3865

Report data Creative Commons License
This HTML file Creative Commons License