GENERAL INFO

Title: 000017423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 3 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: -1560.58466590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4586 1.2938 1.3931 3.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3004 -85.1801 -90.6216 0.9325 6.3254 -5.3351

JOB |

Energies

Energy Value Units
SCF Done: -1560.58463001 Eh
Zero-point correction 0.182426 Eh
Thermal correction to Energy 0.199244 Eh
Thermal correction to Enthalpy 0.200188 Eh
Thermal correction to Gibbs Free Energy 0.135622 Eh
Sum of electronic and zero-point Energies -1560.402204 Eh
Sum of electronic and thermal Energies -1560.385386 Eh
Sum of electronic and thermal Enthalpies -1560.384442 Eh
Sum of electronic and thermal Free Energies -1560.449008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3744 0.3716 -1.9713 3.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9591 -80.9143 -94.7655 1.2122 -5.6716 -0.9251

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