GENERAL INFO

Title: 000255359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O5
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: -951.319987532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8424 1.6907 5.8016 6.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8314 -119.4695 -108.7107 -3.3450 11.5832 0.6595

JOB |

Energies

Energy Value Units
SCF Done: -951.319930267 Eh
Zero-point correction 0.275034 Eh
Thermal correction to Energy 0.293697 Eh
Thermal correction to Enthalpy 0.294641 Eh
Thermal correction to Gibbs Free Energy 0.224565 Eh
Sum of electronic and zero-point Energies -951.044896 Eh
Sum of electronic and thermal Energies -951.026234 Eh
Sum of electronic and thermal Enthalpies -951.025289 Eh
Sum of electronic and thermal Free Energies -951.095365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5113 4.2222 4.5249 6.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1060 -115.8790 -108.7320 2.3529 9.5761 5.7667

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