GENERAL INFO

Title: 000089809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 4 F 1 N 1 O 2 S 2
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: -3287.66442175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1226 3.4185 2.3375 4.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2294 -154.4618 -138.9753 11.3599 4.4512 -6.5194

JOB |

Energies

Energy Value Units
SCF Done: -3287.66447344 Eh
Zero-point correction 0.155880 Eh
Thermal correction to Energy 0.178183 Eh
Thermal correction to Enthalpy 0.179127 Eh
Thermal correction to Gibbs Free Energy 0.101294 Eh
Sum of electronic and zero-point Energies -3287.508594 Eh
Sum of electronic and thermal Energies -3287.486291 Eh
Sum of electronic and thermal Enthalpies -3287.485346 Eh
Sum of electronic and thermal Free Energies -3287.563180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1535 -2.2905 2.9195 4.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9608 -157.6577 -142.5085 10.3771 -5.6951 11.0712

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