GENERAL INFO

Title: 000256102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O3
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: -723.700821974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3337 -4.1592 -0.8657 5.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9225 -100.5115 -88.5303 -3.1603 -1.5753 -1.7922

JOB |

Energies

Energy Value Units
SCF Done: -723.700830732 Eh
Zero-point correction 0.232049 Eh
Thermal correction to Energy 0.246930 Eh
Thermal correction to Enthalpy 0.247874 Eh
Thermal correction to Gibbs Free Energy 0.188134 Eh
Sum of electronic and zero-point Energies -723.468782 Eh
Sum of electronic and thermal Energies -723.453901 Eh
Sum of electronic and thermal Enthalpies -723.452956 Eh
Sum of electronic and thermal Free Energies -723.512697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4793 4.0886 -0.5826 5.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6844 -101.1894 -88.2302 -1.9977 1.7609 0.6947

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