GENERAL INFO

Title: 000282750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClFNO3S
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: -1546.32309484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8860 2.7333 -0.5003 8.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7408 -105.3046 -105.7786 -8.2540 -1.6499 0.2248

JOB |

Energies

Energy Value Units
SCF Done: -1546.32307293 Eh
Zero-point correction 0.141235 Eh
Thermal correction to Energy 0.155981 Eh
Thermal correction to Enthalpy 0.156925 Eh
Thermal correction to Gibbs Free Energy 0.097468 Eh
Sum of electronic and zero-point Energies -1546.181838 Eh
Sum of electronic and thermal Energies -1546.167092 Eh
Sum of electronic and thermal Enthalpies -1546.166148 Eh
Sum of electronic and thermal Free Energies -1546.225604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0369 2.2523 -0.4917 8.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0233 -107.1992 -105.7680 -7.3995 -1.5275 0.1989

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