GENERAL INFO

Title: 000178211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -1459.24921438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2576 1.7119 -0.0057 6.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4203 -83.5216 -84.5863 -2.9981 -0.0043 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1459.24920381 Eh
Zero-point correction 0.091146 Eh
Thermal correction to Energy 0.103811 Eh
Thermal correction to Enthalpy 0.104755 Eh
Thermal correction to Gibbs Free Energy 0.049890 Eh
Sum of electronic and zero-point Energies -1459.158058 Eh
Sum of electronic and thermal Energies -1459.145393 Eh
Sum of electronic and thermal Enthalpies -1459.144449 Eh
Sum of electronic and thermal Free Energies -1459.199313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9989 2.4712 -0.0002 6.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8995 -85.5377 -84.5868 -2.3683 0.0012 0.0031

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