GENERAL INFO

Title: 000086019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 F 3 O 2 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: -1899.48330861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2283 0.7464 0.1787 0.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0506 -99.7344 -127.7592 6.5240 11.9335 4.2932

JOB |

Energies

Energy Value Units
SCF Done: -1899.48306147 Eh
Zero-point correction 0.216663 Eh
Thermal correction to Energy 0.237242 Eh
Thermal correction to Enthalpy 0.238186 Eh
Thermal correction to Gibbs Free Energy 0.162709 Eh
Sum of electronic and zero-point Energies -1899.266398 Eh
Sum of electronic and thermal Energies -1899.245820 Eh
Sum of electronic and thermal Enthalpies -1899.244875 Eh
Sum of electronic and thermal Free Energies -1899.320353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4363 -0.6159 0.2673 0.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0394 -106.9277 -123.5871 13.0110 -13.6820 -2.7249

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