GENERAL INFO

Title: 000009529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 O 1 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: -1641.03162973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5397 6.1765 -1.0684 6.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9258 -128.5664 -111.5172 -2.7945 2.6584 2.7393

JOB |

Energies

Energy Value Units
SCF Done: -1641.03167867 Eh
Zero-point correction 0.252283 Eh
Thermal correction to Energy 0.270680 Eh
Thermal correction to Enthalpy 0.271624 Eh
Thermal correction to Gibbs Free Energy 0.202543 Eh
Sum of electronic and zero-point Energies -1640.779395 Eh
Sum of electronic and thermal Energies -1640.760999 Eh
Sum of electronic and thermal Enthalpies -1640.760054 Eh
Sum of electronic and thermal Free Energies -1640.829136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5160 -6.1293 -1.3383 6.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4093 -122.9230 -112.0840 -4.2884 -2.5931 -3.2091

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