GENERAL INFO

Title: 000003346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -1752.06620280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0739 -0.9584 -0.1381 0.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7026 -99.7343 -129.7196 7.0856 3.0553 3.0178

JOB |

Energies

Energy Value Units
SCF Done: -1752.06622997 Eh
Zero-point correction 0.233312 Eh
Thermal correction to Energy 0.252693 Eh
Thermal correction to Enthalpy 0.253638 Eh
Thermal correction to Gibbs Free Energy 0.183509 Eh
Sum of electronic and zero-point Energies -1751.832918 Eh
Sum of electronic and thermal Energies -1751.813537 Eh
Sum of electronic and thermal Enthalpies -1751.812592 Eh
Sum of electronic and thermal Free Energies -1751.882721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0409 -0.9704 0.0142 0.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0966 -98.9037 -130.0915 -7.5786 1.3750 1.1852

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