GENERAL INFO

Title: 000275344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O3
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: -647.567258456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6581 4.4673 2.2932 6.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6131 -77.6075 -78.2455 -8.0537 -4.4318 -3.3272

JOB |

Energies

Energy Value Units
SCF Done: -647.567265997 Eh
Zero-point correction 0.222380 Eh
Thermal correction to Energy 0.235792 Eh
Thermal correction to Enthalpy 0.236736 Eh
Thermal correction to Gibbs Free Energy 0.180591 Eh
Sum of electronic and zero-point Energies -647.344886 Eh
Sum of electronic and thermal Energies -647.331474 Eh
Sum of electronic and thermal Enthalpies -647.330530 Eh
Sum of electronic and thermal Free Energies -647.386675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7635 3.9860 -2.9233 6.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2726 -76.6186 -79.8941 7.3178 -5.9363 3.4422

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