GENERAL INFO

Title: 000017282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 2 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: -1087.47379631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5873 -0.4389 -3.0487 3.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8029 -64.9063 -79.2543 -1.8270 2.0414 -3.3835

JOB |

Energies

Energy Value Units
SCF Done: -1087.47384273 Eh
Zero-point correction 0.177390 Eh
Thermal correction to Energy 0.191220 Eh
Thermal correction to Enthalpy 0.192164 Eh
Thermal correction to Gibbs Free Energy 0.134957 Eh
Sum of electronic and zero-point Energies -1087.296453 Eh
Sum of electronic and thermal Energies -1087.282622 Eh
Sum of electronic and thermal Enthalpies -1087.281678 Eh
Sum of electronic and thermal Free Energies -1087.338886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3602 -0.4407 -3.1568 3.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3815 -65.1566 -78.8293 -1.4440 3.0617 -5.2945

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