GENERAL INFO

Title: 000262739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F6N2O6S2
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: -2341.34290232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3083 0.9020 -3.5476 3.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4616 -175.4301 -167.7843 -17.4143 -1.1252 -4.4734

JOB |

Energies

Energy Value Units
SCF Done: -2341.34282540 Eh
Zero-point correction 0.218752 Eh
Thermal correction to Energy 0.247007 Eh
Thermal correction to Enthalpy 0.247951 Eh
Thermal correction to Gibbs Free Energy 0.152739 Eh
Sum of electronic and zero-point Energies -2341.124073 Eh
Sum of electronic and thermal Energies -2341.095818 Eh
Sum of electronic and thermal Enthalpies -2341.094874 Eh
Sum of electronic and thermal Free Energies -2341.190086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3171 0.5186 3.6202 3.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1167 -174.9399 -165.2797 15.5541 -5.6601 -0.1055

Report data Creative Commons License
This HTML file Creative Commons License