GENERAL INFO

Title: 000018534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -1160.21183473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9362 0.0012 0.0014 7.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2050 -76.4334 -76.4341 0.0003 -0.0003 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1160.21176258 Eh
Zero-point correction 0.141467 Eh
Thermal correction to Energy 0.151084 Eh
Thermal correction to Enthalpy 0.152028 Eh
Thermal correction to Gibbs Free Energy 0.106937 Eh
Sum of electronic and zero-point Energies -1160.070296 Eh
Sum of electronic and thermal Energies -1160.060679 Eh
Sum of electronic and thermal Enthalpies -1160.059734 Eh
Sum of electronic and thermal Free Energies -1160.104826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9362 0.0035 -0.0001 7.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9111 -76.4349 -76.4339 0.0004 -0.0005 0.0004

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