GENERAL INFO

Title: 000252302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl3S
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: -2165.01475217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1135 0.8988 -0.1242 3.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9503 -103.9480 -114.1383 0.7629 3.2413 -0.0621

JOB |

Energies

Energy Value Units
SCF Done: -2165.01473333 Eh
Zero-point correction 0.180938 Eh
Thermal correction to Energy 0.196709 Eh
Thermal correction to Enthalpy 0.197653 Eh
Thermal correction to Gibbs Free Energy 0.135720 Eh
Sum of electronic and zero-point Energies -2164.833795 Eh
Sum of electronic and thermal Energies -2164.818024 Eh
Sum of electronic and thermal Enthalpies -2164.817080 Eh
Sum of electronic and thermal Free Energies -2164.879013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2043 0.4973 -0.0183 3.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5202 -103.7120 -114.4548 1.0188 3.1006 -0.1055

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