GENERAL INFO

Title: 000165070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 O 3 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: -1712.80766094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9453 0.5192 1.4315 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5657 -95.3309 -121.2982 -3.0825 -6.7266 -0.9911

JOB |

Energies

Energy Value Units
SCF Done: -1712.80766152 Eh
Zero-point correction 0.205867 Eh
Thermal correction to Energy 0.224661 Eh
Thermal correction to Enthalpy 0.225606 Eh
Thermal correction to Gibbs Free Energy 0.154209 Eh
Sum of electronic and zero-point Energies -1712.601794 Eh
Sum of electronic and thermal Energies -1712.583000 Eh
Sum of electronic and thermal Enthalpies -1712.582056 Eh
Sum of electronic and thermal Free Energies -1712.653453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0123 -0.4146 1.3716 2.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4347 -95.1679 -121.0561 -2.7970 7.9133 -0.1363

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