GENERAL INFO

Title: 000026486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2 O 4 P 1 S 1
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: -1617.04891856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6207 -2.3127 -1.2325 3.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6063 -125.5286 -145.8337 14.2326 -14.7686 6.2316

JOB |

Energies

Energy Value Units
SCF Done: -1617.04885149 Eh
Zero-point correction 0.301882 Eh
Thermal correction to Energy 0.323921 Eh
Thermal correction to Enthalpy 0.324865 Eh
Thermal correction to Gibbs Free Energy 0.247911 Eh
Sum of electronic and zero-point Energies -1616.746969 Eh
Sum of electronic and thermal Energies -1616.724930 Eh
Sum of electronic and thermal Enthalpies -1616.723986 Eh
Sum of electronic and thermal Free Energies -1616.800941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3824 -0.2456 1.9380 3.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1994 -150.5548 -130.0906 -16.1210 -1.6763 -3.4839

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