GENERAL INFO

Title: 000185085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111539
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: -1786.31371235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1022 -2.3855 -1.8059 2.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0294 -106.5871 -113.3986 -10.9279 2.9758 9.0770

JOB |

Energies

Energy Value Units
SCF Done: -1786.31361792 Eh
Zero-point correction 0.207437 Eh
Thermal correction to Energy 0.226447 Eh
Thermal correction to Enthalpy 0.227392 Eh
Thermal correction to Gibbs Free Energy 0.157090 Eh
Sum of electronic and zero-point Energies -1786.106181 Eh
Sum of electronic and thermal Energies -1786.087171 Eh
Sum of electronic and thermal Enthalpies -1786.086226 Eh
Sum of electronic and thermal Free Energies -1786.156528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2732 1.9784 2.2304 2.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1232 -106.8421 -109.2734 14.2056 -3.3465 6.9316

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