GENERAL INFO

Title: 000274923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169490
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: -720.636362453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1731 1.5889 0.0562 2.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9478 -78.7450 -108.9735 4.5600 0.4798 0.4741

JOB |

Energies

Energy Value Units
SCF Done: -720.636356851 Eh
Zero-point correction 0.226813 Eh
Thermal correction to Energy 0.241813 Eh
Thermal correction to Enthalpy 0.242757 Eh
Thermal correction to Gibbs Free Energy 0.185330 Eh
Sum of electronic and zero-point Energies -720.409544 Eh
Sum of electronic and thermal Energies -720.394544 Eh
Sum of electronic and thermal Enthalpies -720.393600 Eh
Sum of electronic and thermal Free Energies -720.451027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1391 1.6350 0.0240 2.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2440 -78.7057 -108.9845 4.9173 -0.0226 0.1071

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