GENERAL INFO

Title: 000185086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 F 3 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: -1977.79308296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8594 1.1761 1.3375 2.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0826 -126.2813 -138.0566 -15.5908 -3.8370 1.3316

JOB |

Energies

Energy Value Units
SCF Done: -1977.79292336 Eh
Zero-point correction 0.258875 Eh
Thermal correction to Energy 0.280299 Eh
Thermal correction to Enthalpy 0.281243 Eh
Thermal correction to Gibbs Free Energy 0.205221 Eh
Sum of electronic and zero-point Energies -1977.534049 Eh
Sum of electronic and thermal Energies -1977.512625 Eh
Sum of electronic and thermal Enthalpies -1977.511680 Eh
Sum of electronic and thermal Free Energies -1977.587702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9741 1.2061 -1.1315 2.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8902 -122.8281 -137.8789 15.7172 -0.4555 1.2764

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