GENERAL INFO

Title: 000095040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5
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: -623.697708476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1067 1.9977 0.2934 2.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0376 -86.4434 -84.6285 -1.9254 1.0065 -0.6582

JOB |

Energies

Energy Value Units
SCF Done: -623.697679967 Eh
Zero-point correction 0.219452 Eh
Thermal correction to Energy 0.232893 Eh
Thermal correction to Enthalpy 0.233837 Eh
Thermal correction to Gibbs Free Energy 0.178665 Eh
Sum of electronic and zero-point Energies -623.478228 Eh
Sum of electronic and thermal Energies -623.464787 Eh
Sum of electronic and thermal Enthalpies -623.463843 Eh
Sum of electronic and thermal Free Energies -623.519015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0574 -2.0392 0.1612 2.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2123 -86.8050 -84.5222 -2.3429 -1.4060 0.6177

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