GENERAL INFO

Title: 000185436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 F 3 N 1 O 3 S 1
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: -1709.13779399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3907 -2.5392 3.0177 3.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4962 -112.1475 -105.3062 -0.9690 -8.7040 -2.7316

JOB |

Energies

Energy Value Units
SCF Done: -1709.13779423 Eh
Zero-point correction 0.164377 Eh
Thermal correction to Energy 0.182645 Eh
Thermal correction to Enthalpy 0.183589 Eh
Thermal correction to Gibbs Free Energy 0.114418 Eh
Sum of electronic and zero-point Energies -1708.973417 Eh
Sum of electronic and thermal Energies -1708.955149 Eh
Sum of electronic and thermal Enthalpies -1708.954205 Eh
Sum of electronic and thermal Free Energies -1709.023377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9837 -1.8168 3.3813 3.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3480 -110.6233 -105.0624 -3.0585 -8.8820 1.2006

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