GENERAL INFO

Title: 000214732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18NO4PS
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: -1409.60584043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1106 2.3756 0.7183 3.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3077 -95.6022 -117.2276 -7.4349 -12.6212 8.8933

JOB |

Energies

Energy Value Units
SCF Done: -1409.60578421 Eh
Zero-point correction 0.263049 Eh
Thermal correction to Energy 0.283894 Eh
Thermal correction to Enthalpy 0.284838 Eh
Thermal correction to Gibbs Free Energy 0.208827 Eh
Sum of electronic and zero-point Energies -1409.342735 Eh
Sum of electronic and thermal Energies -1409.321890 Eh
Sum of electronic and thermal Enthalpies -1409.320946 Eh
Sum of electronic and thermal Free Energies -1409.396957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0920 3.2406 -0.9749 3.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4887 -97.7814 -115.8729 -14.7604 -10.1094 -4.4320

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