GENERAL INFO

Title: 000110663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 1 O 2 P 1 S 3
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: -2093.33556285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1271 0.6569 -0.3209 4.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3436 -123.9253 -128.4509 -7.9349 -4.7663 -9.5184

JOB |

Energies

Energy Value Units
SCF Done: -2093.33556728 Eh
Zero-point correction 0.264040 Eh
Thermal correction to Energy 0.285841 Eh
Thermal correction to Enthalpy 0.286786 Eh
Thermal correction to Gibbs Free Energy 0.208187 Eh
Sum of electronic and zero-point Energies -2093.071528 Eh
Sum of electronic and thermal Energies -2093.049726 Eh
Sum of electronic and thermal Enthalpies -2093.048782 Eh
Sum of electronic and thermal Free Energies -2093.127380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1492 0.2666 -0.5406 4.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8001 -118.3264 -136.2279 -1.6110 -2.5529 -5.4354

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