GENERAL INFO

Title: 000147175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 2 F 3 N 3 O 1 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: -2047.82428019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9520 -6.3620 -0.0088 6.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1386 -108.0726 -105.9146 -10.1429 -0.0039 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2047.82430583 Eh
Zero-point correction 0.078456 Eh
Thermal correction to Energy 0.092610 Eh
Thermal correction to Enthalpy 0.093554 Eh
Thermal correction to Gibbs Free Energy 0.031892 Eh
Sum of electronic and zero-point Energies -2047.745850 Eh
Sum of electronic and thermal Energies -2047.731696 Eh
Sum of electronic and thermal Enthalpies -2047.730752 Eh
Sum of electronic and thermal Free Energies -2047.792413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9708 2.6099 -5.7954 6.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0591 -106.6050 -109.3092 2.7468 -6.1124 1.5300

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