GENERAL INFO

Title: 000259781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N6
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: -828.783556092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1717 1.0759 -2.1422 5.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9318 -108.6325 -111.3872 10.2936 -6.4745 8.7025

JOB |

Energies

Energy Value Units
SCF Done: -828.783547866 Eh
Zero-point correction 0.216101 Eh
Thermal correction to Energy 0.229857 Eh
Thermal correction to Enthalpy 0.230802 Eh
Thermal correction to Gibbs Free Energy 0.172679 Eh
Sum of electronic and zero-point Energies -828.567447 Eh
Sum of electronic and thermal Energies -828.553690 Eh
Sum of electronic and thermal Enthalpies -828.552746 Eh
Sum of electronic and thermal Free Energies -828.610869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0863 -1.3517 2.1901 5.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9926 -110.1075 -111.0177 -10.2939 5.7330 9.2369

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