GENERAL INFO

Title: 000285223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12F2O8S2
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: -2212.38390658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 3.2160 -0.0354 3.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.5555 -182.4956 -173.4816 -0.1551 -7.3681 0.0725

JOB |

Energies

Energy Value Units
SCF Done: -2212.38391194 Eh
Zero-point correction 0.257028 Eh
Thermal correction to Energy 0.285303 Eh
Thermal correction to Enthalpy 0.286247 Eh
Thermal correction to Gibbs Free Energy 0.190530 Eh
Sum of electronic and zero-point Energies -2212.126884 Eh
Sum of electronic and thermal Energies -2212.098609 Eh
Sum of electronic and thermal Enthalpies -2212.097665 Eh
Sum of electronic and thermal Free Energies -2212.193382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0060 -3.2161 3.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.1624 -173.8742 -181.7538 -11.2477 -0.0213 -0.0084

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