GENERAL INFO

Title: 000299646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O
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: -774.901042035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3861 1.8382 0.0209 3.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5472 -111.4265 -98.3867 24.4474 0.0562 -0.0668

JOB |

Energies

Energy Value Units
SCF Done: -774.901047369 Eh
Zero-point correction 0.228839 Eh
Thermal correction to Energy 0.245405 Eh
Thermal correction to Enthalpy 0.246349 Eh
Thermal correction to Gibbs Free Energy 0.184460 Eh
Sum of electronic and zero-point Energies -774.672208 Eh
Sum of electronic and thermal Energies -774.655642 Eh
Sum of electronic and thermal Enthalpies -774.654698 Eh
Sum of electronic and thermal Free Energies -774.716587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2686 -1.9812 0.0106 3.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5209 -114.6322 -98.3868 24.3908 0.0239 -0.0229

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