GENERAL INFO

Title: 000173786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Cl 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: -2043.86698517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6603 3.3708 -0.0129 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1066 -89.4424 -84.7003 -5.2567 -0.1406 0.7144

JOB |

Energies

Energy Value Units
SCF Done: -2043.86701332 Eh
Zero-point correction 0.045757 Eh
Thermal correction to Energy 0.055902 Eh
Thermal correction to Enthalpy 0.056846 Eh
Thermal correction to Gibbs Free Energy 0.008374 Eh
Sum of electronic and zero-point Energies -2043.821256 Eh
Sum of electronic and thermal Energies -2043.811111 Eh
Sum of electronic and thermal Enthalpies -2043.810167 Eh
Sum of electronic and thermal Free Energies -2043.858639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0334 -3.2764 -0.0052 3.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6913 -94.0123 -84.7200 -0.6090 -0.0106 -0.0458

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