GENERAL INFO

Title: 000198588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 3 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: -1162.60512598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1455 1.9970 1.5082 2.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9820 -72.6097 -84.1000 -3.0184 5.2559 -3.0288

JOB |

Energies

Energy Value Units
SCF Done: -1162.60503381 Eh
Zero-point correction 0.180438 Eh
Thermal correction to Energy 0.195836 Eh
Thermal correction to Enthalpy 0.196781 Eh
Thermal correction to Gibbs Free Energy 0.135186 Eh
Sum of electronic and zero-point Energies -1162.424596 Eh
Sum of electronic and thermal Energies -1162.409197 Eh
Sum of electronic and thermal Enthalpies -1162.408253 Eh
Sum of electronic and thermal Free Energies -1162.469848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4271 2.1216 -1.2647 2.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6169 -72.9607 -84.9661 0.7396 4.6024 3.9141

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