GENERAL INFO

Title: 000299038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl3NOS
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: -2255.00371864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3851 0.5781 2.8535 5.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7007 -115.0354 -120.1927 4.5220 -5.0107 -1.6145

JOB |

Energies

Energy Value Units
SCF Done: -2255.00375438 Eh
Zero-point correction 0.152007 Eh
Thermal correction to Energy 0.168398 Eh
Thermal correction to Enthalpy 0.169342 Eh
Thermal correction to Gibbs Free Energy 0.104553 Eh
Sum of electronic and zero-point Energies -2254.851747 Eh
Sum of electronic and thermal Energies -2254.835356 Eh
Sum of electronic and thermal Enthalpies -2254.834412 Eh
Sum of electronic and thermal Free Energies -2254.899201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4755 1.6262 -2.2435 5.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3152 -116.9295 -117.8664 -1.7943 -6.9310 2.9315

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