GENERAL INFO

Title: 000126931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 6 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: -1059.70660343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1189 6.0492 1.8162 6.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4150 -131.5589 -140.5447 5.3443 2.7453 4.6568

JOB |

Energies

Energy Value Units
SCF Done: -1059.70665612 Eh
Zero-point correction 0.306411 Eh
Thermal correction to Energy 0.327753 Eh
Thermal correction to Enthalpy 0.328697 Eh
Thermal correction to Gibbs Free Energy 0.253612 Eh
Sum of electronic and zero-point Energies -1059.400245 Eh
Sum of electronic and thermal Energies -1059.378904 Eh
Sum of electronic and thermal Enthalpies -1059.377959 Eh
Sum of electronic and thermal Free Energies -1059.453045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2810 -6.0728 1.5168 6.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1073 -132.5383 -139.3974 4.7373 -4.4105 -5.6962

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