GENERAL INFO

Title: 000201015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119792
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: -1641.05967715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1579 -0.0122 -0.9284 0.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9668 -97.4910 -123.3224 -1.4083 5.6762 -0.8476

JOB |

Energies

Energy Value Units
SCF Done: -1641.05964247 Eh
Zero-point correction 0.255037 Eh
Thermal correction to Energy 0.274019 Eh
Thermal correction to Enthalpy 0.274963 Eh
Thermal correction to Gibbs Free Energy 0.205209 Eh
Sum of electronic and zero-point Energies -1640.804606 Eh
Sum of electronic and thermal Energies -1640.785623 Eh
Sum of electronic and thermal Enthalpies -1640.784679 Eh
Sum of electronic and thermal Free Energies -1640.854434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1927 -0.0234 -0.9218 0.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8893 -97.3953 -123.5308 -0.9563 4.5306 -1.7646

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