GENERAL INFO

Title: 000224997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16F3O4PS2
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: -2089.04859965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3839 -1.7081 -1.4355 3.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9042 -135.3367 -146.9391 6.8247 -7.1035 5.4784

JOB |

Energies

Energy Value Units
SCF Done: -2089.04876378 Eh
Zero-point correction 0.250342 Eh
Thermal correction to Energy 0.275228 Eh
Thermal correction to Enthalpy 0.276172 Eh
Thermal correction to Gibbs Free Energy 0.191946 Eh
Sum of electronic and zero-point Energies -2088.798422 Eh
Sum of electronic and thermal Energies -2088.773536 Eh
Sum of electronic and thermal Enthalpies -2088.772592 Eh
Sum of electronic and thermal Free Energies -2088.856818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1271 2.3060 -0.9027 3.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0926 -128.9230 -141.5049 13.0626 13.8539 -1.2763

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