GENERAL INFO

Title: 000294831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185943
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: -647.620472613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6681 -1.7885 -0.6051 2.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5016 -91.0653 -76.5038 -17.4047 -3.8386 -2.4351

JOB |

Energies

Energy Value Units
SCF Done: -647.620480144 Eh
Zero-point correction 0.219880 Eh
Thermal correction to Energy 0.234170 Eh
Thermal correction to Enthalpy 0.235114 Eh
Thermal correction to Gibbs Free Energy 0.178274 Eh
Sum of electronic and zero-point Energies -647.400600 Eh
Sum of electronic and thermal Energies -647.386311 Eh
Sum of electronic and thermal Enthalpies -647.385366 Eh
Sum of electronic and thermal Free Energies -647.442206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7604 -1.7940 0.1728 2.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3906 -89.5389 -76.0673 18.6414 0.0027 -1.5619

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