GENERAL INFO

Title: 000255734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O
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: -795.780431430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9207 -12.1219 0.3154 12.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3683 -115.0746 -102.8472 -5.7621 1.1532 2.4642

JOB |

Energies

Energy Value Units
SCF Done: -795.780375495 Eh
Zero-point correction 0.229697 Eh
Thermal correction to Energy 0.245889 Eh
Thermal correction to Enthalpy 0.246833 Eh
Thermal correction to Gibbs Free Energy 0.184972 Eh
Sum of electronic and zero-point Energies -795.550678 Eh
Sum of electronic and thermal Energies -795.534486 Eh
Sum of electronic and thermal Enthalpies -795.533542 Eh
Sum of electronic and thermal Free Energies -795.595404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9461 -10.4296 -1.9373 12.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7547 -109.2358 -103.8384 6.1460 3.5590 -3.3414

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