GENERAL INFO

Title: 000247333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N6
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: -906.092317711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0011 0.0000 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1451 -108.1441 -129.9270 -0.0001 0.0010 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -906.092312288 Eh
Zero-point correction 0.247746 Eh
Thermal correction to Energy 0.263905 Eh
Thermal correction to Enthalpy 0.264850 Eh
Thermal correction to Gibbs Free Energy 0.202659 Eh
Sum of electronic and zero-point Energies -905.844566 Eh
Sum of electronic and thermal Energies -905.828407 Eh
Sum of electronic and thermal Enthalpies -905.827463 Eh
Sum of electronic and thermal Free Energies -905.889653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0007 0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1459 -108.1420 -129.9280 -0.0008 0.0007 0.0012

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