GENERAL INFO

Title: 000014209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 O 4 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: -1595.30238544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1735 0.1225 2.7239 2.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7969 -72.5680 -100.0196 -0.2165 -3.9768 -1.9107

JOB |

Energies

Energy Value Units
SCF Done: -1595.30227342 Eh
Zero-point correction 0.136825 Eh
Thermal correction to Energy 0.150833 Eh
Thermal correction to Enthalpy 0.151778 Eh
Thermal correction to Gibbs Free Energy 0.093705 Eh
Sum of electronic and zero-point Energies -1595.165449 Eh
Sum of electronic and thermal Energies -1595.151440 Eh
Sum of electronic and thermal Enthalpies -1595.150496 Eh
Sum of electronic and thermal Free Energies -1595.208569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3437 0.4796 -2.6024 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4724 -72.7535 -99.2696 0.6094 4.0801 2.5072

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