GENERAL INFO

Title: 000123942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -873.077595729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4030 1.5176 -0.5044 2.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0747 -101.4769 -119.0057 -15.5048 1.1081 0.3089

JOB |

Energies

Energy Value Units
SCF Done: -873.077605533 Eh
Zero-point correction 0.265921 Eh
Thermal correction to Energy 0.282409 Eh
Thermal correction to Enthalpy 0.283353 Eh
Thermal correction to Gibbs Free Energy 0.220034 Eh
Sum of electronic and zero-point Energies -872.811684 Eh
Sum of electronic and thermal Energies -872.795196 Eh
Sum of electronic and thermal Enthalpies -872.794252 Eh
Sum of electronic and thermal Free Energies -872.857571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4197 -1.5057 0.4933 2.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5637 -101.6866 -119.0030 16.2119 -1.7745 0.3882

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