GENERAL INFO

Title: 000115176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 2
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: -835.314771927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8997 -2.0774 0.5487 9.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7888 -104.8655 -109.2199 -4.2703 -4.3932 -3.6505

JOB |

Energies

Energy Value Units
SCF Done: -835.314775897 Eh
Zero-point correction 0.276518 Eh
Thermal correction to Energy 0.293378 Eh
Thermal correction to Enthalpy 0.294322 Eh
Thermal correction to Gibbs Free Energy 0.228789 Eh
Sum of electronic and zero-point Energies -835.038258 Eh
Sum of electronic and thermal Energies -835.021398 Eh
Sum of electronic and thermal Enthalpies -835.020454 Eh
Sum of electronic and thermal Free Energies -835.085987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0019 1.6664 0.0163 9.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4827 -103.5444 -110.3870 5.9061 2.5734 -2.6349

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