GENERAL INFO

Title: 000274920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169496
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: -720.634545232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1347 0.4260 0.0286 1.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5394 -77.4292 -107.4323 -8.8719 0.1617 -2.1413

JOB |

Energies

Energy Value Units
SCF Done: -720.634556505 Eh
Zero-point correction 0.227816 Eh
Thermal correction to Energy 0.242239 Eh
Thermal correction to Enthalpy 0.243183 Eh
Thermal correction to Gibbs Free Energy 0.187563 Eh
Sum of electronic and zero-point Energies -720.406740 Eh
Sum of electronic and thermal Energies -720.392318 Eh
Sum of electronic and thermal Enthalpies -720.391374 Eh
Sum of electronic and thermal Free Energies -720.446994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1230 0.4566 0.0161 1.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2365 -77.9334 -107.4352 -8.6938 -0.2299 -1.9986

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