GENERAL INFO

Title: 000208128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -755.851297858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9817 6.9808 0.1685 9.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0557 -98.1121 -88.7885 13.4769 0.3543 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -755.851291572 Eh
Zero-point correction 0.209623 Eh
Thermal correction to Energy 0.225261 Eh
Thermal correction to Enthalpy 0.226205 Eh
Thermal correction to Gibbs Free Energy 0.166021 Eh
Sum of electronic and zero-point Energies -755.641668 Eh
Sum of electronic and thermal Energies -755.626030 Eh
Sum of electronic and thermal Enthalpies -755.625086 Eh
Sum of electronic and thermal Free Energies -755.685271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0944 6.8845 -0.0071 9.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3798 -98.7953 -88.7921 12.5604 -0.0247 -0.0119

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