GENERAL INFO

Title: 000115991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -758.892674815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0920 0.4821 0.6900 2.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3992 -102.7145 -101.1655 -10.2737 -0.6848 -5.6039

JOB |

Energies

Energy Value Units
SCF Done: -758.892673361 Eh
Zero-point correction 0.244539 Eh
Thermal correction to Energy 0.260737 Eh
Thermal correction to Enthalpy 0.261681 Eh
Thermal correction to Gibbs Free Energy 0.199382 Eh
Sum of electronic and zero-point Energies -758.648135 Eh
Sum of electronic and thermal Energies -758.631936 Eh
Sum of electronic and thermal Enthalpies -758.630992 Eh
Sum of electronic and thermal Free Energies -758.693291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0894 0.4342 0.7283 2.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4823 -103.1971 -101.2830 -9.7759 -0.8756 -5.4849

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