GENERAL INFO

Title: 000274922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4
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: -720.640061590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3013 -0.4702 0.0067 1.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6160 -73.3746 -109.0020 -0.9508 0.2986 0.7093

JOB |

Energies

Energy Value Units
SCF Done: -720.640015218 Eh
Zero-point correction 0.227242 Eh
Thermal correction to Energy 0.242027 Eh
Thermal correction to Enthalpy 0.242971 Eh
Thermal correction to Gibbs Free Energy 0.186649 Eh
Sum of electronic and zero-point Energies -720.412774 Eh
Sum of electronic and thermal Energies -720.397989 Eh
Sum of electronic and thermal Enthalpies -720.397044 Eh
Sum of electronic and thermal Free Energies -720.453366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3255 -0.3974 0.0048 1.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5714 -73.4054 -109.0172 -0.2103 -0.0855 0.1466

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