GENERAL INFO

Title: 000178197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 F 3 N 2 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: -1537.75862591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0251 2.6315 -0.1382 6.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7071 -96.0191 -97.2195 -1.3652 0.6827 -0.1721

JOB |

Energies

Energy Value Units
SCF Done: -1537.75862573 Eh
Zero-point correction 0.146570 Eh
Thermal correction to Energy 0.161794 Eh
Thermal correction to Enthalpy 0.162739 Eh
Thermal correction to Gibbs Free Energy 0.101885 Eh
Sum of electronic and zero-point Energies -1537.612056 Eh
Sum of electronic and thermal Energies -1537.596831 Eh
Sum of electronic and thermal Enthalpies -1537.595887 Eh
Sum of electronic and thermal Free Energies -1537.656740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7020 -3.2719 0.1305 6.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3912 -97.8496 -97.2338 0.9568 -0.7369 0.0218

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