GENERAL INFO

Title: 000073900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1790.13916433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9990 -0.3519 0.2957 4.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5659 -109.3272 -128.3822 -1.0206 5.1249 3.7183

JOB |

Energies

Energy Value Units
SCF Done: -1790.13902274 Eh
Zero-point correction 0.240437 Eh
Thermal correction to Energy 0.260314 Eh
Thermal correction to Enthalpy 0.261258 Eh
Thermal correction to Gibbs Free Energy 0.186840 Eh
Sum of electronic and zero-point Energies -1789.898585 Eh
Sum of electronic and thermal Energies -1789.878709 Eh
Sum of electronic and thermal Enthalpies -1789.877765 Eh
Sum of electronic and thermal Free Energies -1789.952183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0165 -0.2233 -0.1405 4.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3328 -108.6412 -128.3770 -0.2604 5.3344 0.6366

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