GENERAL INFO

Title: 000203089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Br 1 Cl 2 N 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: -1735.64130165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2925 -2.5709 -0.4267 2.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3224 -130.8751 -107.2931 -6.0561 11.3595 1.6545

JOB |

Energies

Energy Value Units
SCF Done: -1735.64126217 Eh
Zero-point correction 0.194265 Eh
Thermal correction to Energy 0.210270 Eh
Thermal correction to Enthalpy 0.211214 Eh
Thermal correction to Gibbs Free Energy 0.145841 Eh
Sum of electronic and zero-point Energies -1735.446997 Eh
Sum of electronic and thermal Energies -1735.430992 Eh
Sum of electronic and thermal Enthalpies -1735.430048 Eh
Sum of electronic and thermal Free Energies -1735.495422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3609 -2.3823 -1.0362 2.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5216 -126.8015 -104.8017 -7.4094 5.3391 -6.2940

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