GENERAL INFO

Title: 000125114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -719.646006642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0728 -0.5556 0.0341 1.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5354 -94.8310 -96.6022 -9.8030 0.4551 -0.0683

JOB |

Energies

Energy Value Units
SCF Done: -719.646002046 Eh
Zero-point correction 0.220078 Eh
Thermal correction to Energy 0.233971 Eh
Thermal correction to Enthalpy 0.234915 Eh
Thermal correction to Gibbs Free Energy 0.177953 Eh
Sum of electronic and zero-point Energies -719.425924 Eh
Sum of electronic and thermal Energies -719.412031 Eh
Sum of electronic and thermal Enthalpies -719.411087 Eh
Sum of electronic and thermal Free Energies -719.468049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0682 0.5657 0.0075 1.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4900 -94.9926 -96.6038 9.5760 -0.0213 0.0215

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