GENERAL INFO

Title: 000267807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N6O5
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: -1171.25387397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3456 -4.4827 -1.5025 10.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4641 -107.5562 -132.0878 -24.0765 -7.2224 -7.4791

JOB |

Energies

Energy Value Units
SCF Done: -1171.25386454 Eh
Zero-point correction 0.319567 Eh
Thermal correction to Energy 0.341795 Eh
Thermal correction to Enthalpy 0.342739 Eh
Thermal correction to Gibbs Free Energy 0.268501 Eh
Sum of electronic and zero-point Energies -1170.934297 Eh
Sum of electronic and thermal Energies -1170.912069 Eh
Sum of electronic and thermal Enthalpies -1170.911125 Eh
Sum of electronic and thermal Free Energies -1170.985364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8815 9.0795 -1.8527 10.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7176 -154.2500 -132.9204 -37.6221 2.7656 11.9902

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