GENERAL INFO

Title: 000090083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 F 3 N 1 O 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: -1631.38750642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0857 -2.5147 1.9783 4.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3246 -101.6168 -99.1041 7.5183 0.4389 -4.6613

JOB |

Energies

Energy Value Units
SCF Done: -1631.38754872 Eh
Zero-point correction 0.113197 Eh
Thermal correction to Energy 0.128939 Eh
Thermal correction to Enthalpy 0.129883 Eh
Thermal correction to Gibbs Free Energy 0.066783 Eh
Sum of electronic and zero-point Energies -1631.274352 Eh
Sum of electronic and thermal Energies -1631.258610 Eh
Sum of electronic and thermal Enthalpies -1631.257665 Eh
Sum of electronic and thermal Free Energies -1631.320766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2250 1.8285 2.4525 4.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6984 -102.4999 -96.8998 6.9424 0.7032 3.9144

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