GENERAL INFO

Title: 000142479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -873.157402105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0646 3.2522 1.0295 5.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7236 -118.5969 -108.9744 -17.4512 -0.7243 -0.4016

JOB |

Energies

Energy Value Units
SCF Done: -873.157401324 Eh
Zero-point correction 0.271554 Eh
Thermal correction to Energy 0.291122 Eh
Thermal correction to Enthalpy 0.292066 Eh
Thermal correction to Gibbs Free Energy 0.222512 Eh
Sum of electronic and zero-point Energies -872.885848 Eh
Sum of electronic and thermal Energies -872.866280 Eh
Sum of electronic and thermal Enthalpies -872.865336 Eh
Sum of electronic and thermal Free Energies -872.934889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1972 -3.0839 1.0144 5.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0820 -120.2869 -108.9062 -17.7278 1.5204 0.7096

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