GENERAL INFO

Title: 000148151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -911.264609405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8130 1.8984 3.2152 6.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6623 -110.7508 -118.3875 0.1984 -0.6065 1.6381

JOB |

Energies

Energy Value Units
SCF Done: -911.264569854 Eh
Zero-point correction 0.279294 Eh
Thermal correction to Energy 0.298604 Eh
Thermal correction to Enthalpy 0.299548 Eh
Thermal correction to Gibbs Free Energy 0.229445 Eh
Sum of electronic and zero-point Energies -910.985276 Eh
Sum of electronic and thermal Energies -910.965966 Eh
Sum of electronic and thermal Enthalpies -910.965022 Eh
Sum of electronic and thermal Free Energies -911.035125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8012 -3.3886 1.6124 6.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2777 -111.1604 -118.1196 0.1704 0.8333 2.8454

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