GENERAL INFO

Title: 000186541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -1083.86701761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9705 2.6453 1.7500 4.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4655 -71.5233 -65.8170 -4.4426 -4.3228 -4.7529

JOB |

Energies

Energy Value Units
SCF Done: -1083.86699262 Eh
Zero-point correction 0.111020 Eh
Thermal correction to Energy 0.121393 Eh
Thermal correction to Enthalpy 0.122338 Eh
Thermal correction to Gibbs Free Energy 0.074393 Eh
Sum of electronic and zero-point Energies -1083.755973 Eh
Sum of electronic and thermal Energies -1083.745599 Eh
Sum of electronic and thermal Enthalpies -1083.744655 Eh
Sum of electronic and thermal Free Energies -1083.792600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6370 3.1643 1.3849 4.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9954 -72.6676 -64.6362 -3.3530 -3.0467 -3.8112

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