GENERAL INFO

Title: 000056302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 O 1
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: -795.735201248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9913 -5.1820 0.1571 5.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2401 -100.0908 -107.1276 -24.6063 4.8123 -0.6557

JOB |

Energies

Energy Value Units
SCF Done: -795.735204815 Eh
Zero-point correction 0.228442 Eh
Thermal correction to Energy 0.244259 Eh
Thermal correction to Enthalpy 0.245204 Eh
Thermal correction to Gibbs Free Energy 0.182514 Eh
Sum of electronic and zero-point Energies -795.506763 Eh
Sum of electronic and thermal Energies -795.490945 Eh
Sum of electronic and thermal Enthalpies -795.490001 Eh
Sum of electronic and thermal Free Energies -795.552691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0136 5.1785 -0.1231 5.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0045 -100.6515 -107.1102 24.7624 -4.7035 -0.9449

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