GENERAL INFO

Title: 000015821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4
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: -605.298631645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5861 -1.6151 0.0804 1.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8344 -67.4388 -85.6263 -5.7268 0.4798 -0.8593

JOB |

Energies

Energy Value Units
SCF Done: -605.298635526 Eh
Zero-point correction 0.186690 Eh
Thermal correction to Energy 0.198599 Eh
Thermal correction to Enthalpy 0.199543 Eh
Thermal correction to Gibbs Free Energy 0.147867 Eh
Sum of electronic and zero-point Energies -605.111945 Eh
Sum of electronic and thermal Energies -605.100036 Eh
Sum of electronic and thermal Enthalpies -605.099092 Eh
Sum of electronic and thermal Free Energies -605.150769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5781 -1.6200 0.0055 1.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9879 -67.3596 -85.6697 -5.5984 0.0133 0.0049

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