GENERAL INFO

Title: 000107688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 3
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: -985.116702492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -13.0062 -0.0280 13.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.5451 -125.8915 -107.9804 -0.0356 30.7508 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -985.116702244 Eh
Zero-point correction 0.263077 Eh
Thermal correction to Energy 0.282328 Eh
Thermal correction to Enthalpy 0.283272 Eh
Thermal correction to Gibbs Free Energy 0.211016 Eh
Sum of electronic and zero-point Energies -984.853625 Eh
Sum of electronic and thermal Energies -984.834375 Eh
Sum of electronic and thermal Enthalpies -984.833430 Eh
Sum of electronic and thermal Free Energies -984.905686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 -13.0062 -0.0163 13.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.5200 -126.4506 -107.0055 -0.0723 28.2809 -0.0553

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