GENERAL INFO

Title: 000298479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O
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: -796.842285599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9062 -0.0951 -1.6489 9.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5842 -91.4501 -108.9553 3.1203 -12.1252 -0.7616

JOB |

Energies

Energy Value Units
SCF Done: -796.842279568 Eh
Zero-point correction 0.247494 Eh
Thermal correction to Energy 0.264503 Eh
Thermal correction to Enthalpy 0.265448 Eh
Thermal correction to Gibbs Free Energy 0.201883 Eh
Sum of electronic and zero-point Energies -796.594786 Eh
Sum of electronic and thermal Energies -796.577776 Eh
Sum of electronic and thermal Enthalpies -796.576832 Eh
Sum of electronic and thermal Free Energies -796.640396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9085 -0.2493 1.6208 9.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8575 -91.5389 -109.0903 -2.8766 -11.8892 0.2705

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