GENERAL INFO

Title: 000018065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 O 2 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: -1406.94838393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7043 -2.1805 1.2464 2.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5421 -69.1448 -80.2430 3.6947 -0.4840 1.2482

JOB |

Energies

Energy Value Units
SCF Done: -1406.94825309 Eh
Zero-point correction 0.123191 Eh
Thermal correction to Energy 0.136362 Eh
Thermal correction to Enthalpy 0.137306 Eh
Thermal correction to Gibbs Free Energy 0.080714 Eh
Sum of electronic and zero-point Energies -1406.825062 Eh
Sum of electronic and thermal Energies -1406.811891 Eh
Sum of electronic and thermal Enthalpies -1406.810947 Eh
Sum of electronic and thermal Free Energies -1406.867539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3499 -0.0291 -1.1320 2.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3974 -57.3823 -79.4392 0.1343 1.1291 -0.0376

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