GENERAL INFO

Title: 000185087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1786.31535970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1685 -0.7383 -1.4975 1.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7741 -108.8870 -108.4762 12.5202 -0.1640 12.1984

JOB |

Energies

Energy Value Units
SCF Done: -1786.31542076 Eh
Zero-point correction 0.207067 Eh
Thermal correction to Energy 0.225947 Eh
Thermal correction to Enthalpy 0.226891 Eh
Thermal correction to Gibbs Free Energy 0.158099 Eh
Sum of electronic and zero-point Energies -1786.108354 Eh
Sum of electronic and thermal Energies -1786.089474 Eh
Sum of electronic and thermal Enthalpies -1786.088530 Eh
Sum of electronic and thermal Free Energies -1786.157322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5247 0.5165 1.5078 1.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3964 -112.1637 -106.4881 -14.9579 -0.6026 8.1008

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