GENERAL INFO

Title: 000283349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12F6O4S
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: -1760.76658470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7716 0.0242 -1.6073 7.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4400 -150.5759 -142.5386 0.5790 15.4795 -3.1648

JOB |

Energies

Energy Value Units
SCF Done: -1760.76651522 Eh
Zero-point correction 0.229057 Eh
Thermal correction to Energy 0.253841 Eh
Thermal correction to Enthalpy 0.254785 Eh
Thermal correction to Gibbs Free Energy 0.169108 Eh
Sum of electronic and zero-point Energies -1760.537459 Eh
Sum of electronic and thermal Energies -1760.512675 Eh
Sum of electronic and thermal Enthalpies -1760.511730 Eh
Sum of electronic and thermal Free Energies -1760.597407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7024 -1.7322 0.8105 7.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6055 -145.2345 -146.5111 -15.4321 6.1250 -5.5310

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