GENERAL INFO

Title: 000076329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -1523.28490157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9258 -2.1477 -2.3287 3.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3361 -86.6800 -104.9269 4.0030 10.3563 -3.0390

JOB |

Energies

Energy Value Units
SCF Done: -1523.28490995 Eh
Zero-point correction 0.171403 Eh
Thermal correction to Energy 0.185985 Eh
Thermal correction to Enthalpy 0.186930 Eh
Thermal correction to Gibbs Free Energy 0.127734 Eh
Sum of electronic and zero-point Energies -1523.113507 Eh
Sum of electronic and thermal Energies -1523.098924 Eh
Sum of electronic and thermal Enthalpies -1523.097980 Eh
Sum of electronic and thermal Free Energies -1523.157176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8275 -2.8128 1.5157 3.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8783 -89.7225 -100.5144 -6.5400 8.6757 7.4837

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