GENERAL INFO

Title: 000104954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86935
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: -795.726844162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0475 5.9655 -3.0146 6.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2519 -100.3239 -104.3084 -15.3468 12.4206 -6.3277

JOB |

Energies

Energy Value Units
SCF Done: -795.726799167 Eh
Zero-point correction 0.229985 Eh
Thermal correction to Energy 0.245099 Eh
Thermal correction to Enthalpy 0.246043 Eh
Thermal correction to Gibbs Free Energy 0.187244 Eh
Sum of electronic and zero-point Energies -795.496814 Eh
Sum of electronic and thermal Energies -795.481700 Eh
Sum of electronic and thermal Enthalpies -795.480756 Eh
Sum of electronic and thermal Free Energies -795.539555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9055 6.7256 -0.0726 6.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0411 -97.6331 -108.1784 -18.2153 4.4062 -3.9801

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