GENERAL INFO

Title: 000018682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 2 P 1 S 2
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: -1485.46414988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0613 -1.8047 2.2650 2.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5895 -82.4082 -94.0143 0.4749 -0.0328 -0.1587

JOB |

Energies

Energy Value Units
SCF Done: -1485.46410506 Eh
Zero-point correction 0.179333 Eh
Thermal correction to Energy 0.195070 Eh
Thermal correction to Enthalpy 0.196014 Eh
Thermal correction to Gibbs Free Energy 0.132798 Eh
Sum of electronic and zero-point Energies -1485.284772 Eh
Sum of electronic and thermal Energies -1485.269036 Eh
Sum of electronic and thermal Enthalpies -1485.268091 Eh
Sum of electronic and thermal Free Energies -1485.331307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0201 2.2463 1.8280 2.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5731 -82.9858 -92.3600 -0.0377 -0.0053 -1.5747

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