GENERAL INFO

Title: 000254582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N6
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: -868.004716824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0804 2.5431 0.0516 2.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4292 -100.1218 -144.5822 -0.2217 15.4586 0.7713

JOB |

Energies

Energy Value Units
SCF Done: -868.004849678 Eh
Zero-point correction 0.243113 Eh
Thermal correction to Energy 0.258144 Eh
Thermal correction to Enthalpy 0.259088 Eh
Thermal correction to Gibbs Free Energy 0.199219 Eh
Sum of electronic and zero-point Energies -867.761736 Eh
Sum of electronic and thermal Energies -867.746706 Eh
Sum of electronic and thermal Enthalpies -867.745761 Eh
Sum of electronic and thermal Free Energies -867.805631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0737 -2.5442 0.0256 2.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9214 -98.1466 -124.1011 0.0136 -23.6672 0.0261

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