GENERAL INFO

Title: 000294231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7F7O4S
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: -1819.50014122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1592 -5.0778 -1.2991 6.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2844 -138.8429 -145.8873 -21.7697 -4.5395 -0.4808

JOB |

Energies

Energy Value Units
SCF Done: -1819.50016339 Eh
Zero-point correction 0.172098 Eh
Thermal correction to Energy 0.194674 Eh
Thermal correction to Enthalpy 0.195618 Eh
Thermal correction to Gibbs Free Energy 0.116178 Eh
Sum of electronic and zero-point Energies -1819.328065 Eh
Sum of electronic and thermal Energies -1819.305489 Eh
Sum of electronic and thermal Enthalpies -1819.304545 Eh
Sum of electronic and thermal Free Energies -1819.383985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0492 5.2494 -0.7708 6.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4992 -136.7212 -145.4173 -21.8594 0.7316 -0.2133

Report data Creative Commons License
This HTML file Creative Commons License