GENERAL INFO

Title: 000117436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4
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: -720.588078094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7058 2.7916 -0.6871 5.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1915 -100.7022 -102.3723 -2.6860 -1.2516 -1.9851

JOB |

Energies

Energy Value Units
SCF Done: -720.588074699 Eh
Zero-point correction 0.226633 Eh
Thermal correction to Energy 0.240151 Eh
Thermal correction to Enthalpy 0.241095 Eh
Thermal correction to Gibbs Free Energy 0.183142 Eh
Sum of electronic and zero-point Energies -720.361441 Eh
Sum of electronic and thermal Energies -720.347923 Eh
Sum of electronic and thermal Enthalpies -720.346979 Eh
Sum of electronic and thermal Free Energies -720.404933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7143 2.7644 -0.7375 5.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5137 -100.8277 -102.2965 -2.8182 -1.1386 -2.0003

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