GENERAL INFO

Title: 000282330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N4O2
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: -946.968018350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8130 -2.0698 0.5721 5.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0440 -111.0484 -118.6050 11.7189 -19.2614 -7.9529

JOB |

Energies

Energy Value Units
SCF Done: -946.967981784 Eh
Zero-point correction 0.242474 Eh
Thermal correction to Energy 0.261301 Eh
Thermal correction to Enthalpy 0.262245 Eh
Thermal correction to Gibbs Free Energy 0.192914 Eh
Sum of electronic and zero-point Energies -946.725507 Eh
Sum of electronic and thermal Energies -946.706681 Eh
Sum of electronic and thermal Enthalpies -946.705736 Eh
Sum of electronic and thermal Free Energies -946.775068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0645 -1.4533 0.1021 5.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1522 -101.9130 -125.3151 12.5955 -14.6102 -3.4090

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