GENERAL INFO

Title: 000000655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -1123.37432535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8892 -3.8034 0.4223 3.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4954 -77.1140 -65.1867 1.4033 0.6507 2.7649

JOB |

Energies

Energy Value Units
SCF Done: -1123.37437761 Eh
Zero-point correction 0.154190 Eh
Thermal correction to Energy 0.167483 Eh
Thermal correction to Enthalpy 0.168427 Eh
Thermal correction to Gibbs Free Energy 0.112331 Eh
Sum of electronic and zero-point Energies -1123.220188 Eh
Sum of electronic and thermal Energies -1123.206895 Eh
Sum of electronic and thermal Enthalpies -1123.205951 Eh
Sum of electronic and thermal Free Energies -1123.262046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5662 -3.6303 1.3900 3.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4107 -73.0847 -68.1402 0.6212 0.3991 5.8974

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