GENERAL INFO

Title: 000066128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -1791.31982003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1937 0.4365 -1.2756 1.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9612 -106.5089 -133.3872 -1.2448 5.9628 -0.1361

JOB |

Energies

Energy Value Units
SCF Done: -1791.31979952 Eh
Zero-point correction 0.260418 Eh
Thermal correction to Energy 0.282537 Eh
Thermal correction to Enthalpy 0.283481 Eh
Thermal correction to Gibbs Free Energy 0.206489 Eh
Sum of electronic and zero-point Energies -1791.059382 Eh
Sum of electronic and thermal Energies -1791.037263 Eh
Sum of electronic and thermal Enthalpies -1791.036319 Eh
Sum of electronic and thermal Free Energies -1791.113310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2189 -0.5259 1.2163 1.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5037 -106.6336 -133.2432 1.7007 -6.8937 1.1408

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