GENERAL INFO

Title: 000252173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N4O
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: -947.964827774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3181 5.4484 -0.0007 5.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5555 -129.5545 -114.7186 -30.4619 -0.0061 -0.0189

JOB |

Energies

Energy Value Units
SCF Done: -947.964820112 Eh
Zero-point correction 0.252175 Eh
Thermal correction to Energy 0.267392 Eh
Thermal correction to Enthalpy 0.268336 Eh
Thermal correction to Gibbs Free Energy 0.208910 Eh
Sum of electronic and zero-point Energies -947.712645 Eh
Sum of electronic and thermal Energies -947.697428 Eh
Sum of electronic and thermal Enthalpies -947.696484 Eh
Sum of electronic and thermal Free Energies -947.755910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2561 -5.4630 0.0019 5.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7382 -130.3085 -114.7190 29.9593 -0.0007 -0.0157

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