GENERAL INFO

Title: 000266407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17FN2O7S2
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: -1997.51254810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1585 -3.8239 -0.6264 3.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5844 -195.5286 -157.2710 2.3830 -1.2121 -1.1143

JOB |

Energies

Energy Value Units
SCF Done: -1997.51254115 Eh
Zero-point correction 0.290752 Eh
Thermal correction to Energy 0.318345 Eh
Thermal correction to Enthalpy 0.319289 Eh
Thermal correction to Gibbs Free Energy 0.229138 Eh
Sum of electronic and zero-point Energies -1997.221789 Eh
Sum of electronic and thermal Energies -1997.194196 Eh
Sum of electronic and thermal Enthalpies -1997.193252 Eh
Sum of electronic and thermal Free Energies -1997.283403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0412 -3.6584 -0.7632 3.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5410 -194.4676 -157.6916 7.7087 -1.5211 -3.0522

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