GENERAL INFO

Title: 000008606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 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: -2330.13172600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5909 0.1155 1.2584 3.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5876 -132.1749 -117.0498 1.3122 -2.0288 4.5285

JOB |

Energies

Energy Value Units
SCF Done: -2330.13172418 Eh
Zero-point correction 0.156509 Eh
Thermal correction to Energy 0.172577 Eh
Thermal correction to Enthalpy 0.173521 Eh
Thermal correction to Gibbs Free Energy 0.110264 Eh
Sum of electronic and zero-point Energies -2329.975215 Eh
Sum of electronic and thermal Energies -2329.959148 Eh
Sum of electronic and thermal Enthalpies -2329.958203 Eh
Sum of electronic and thermal Free Energies -2330.021460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5724 0.2561 1.2893 3.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7575 -131.6625 -117.6630 0.7579 -2.9580 5.3520

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