GENERAL INFO

Title: 000299041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl3NOS
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: -2333.52186511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2578 -0.4198 0.9113 5.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7969 -128.8919 -128.3994 4.6537 1.6628 2.3526

JOB |

Energies

Energy Value Units
SCF Done: -2333.52187266 Eh
Zero-point correction 0.207587 Eh
Thermal correction to Energy 0.226688 Eh
Thermal correction to Enthalpy 0.227632 Eh
Thermal correction to Gibbs Free Energy 0.156837 Eh
Sum of electronic and zero-point Energies -2333.314286 Eh
Sum of electronic and thermal Energies -2333.295185 Eh
Sum of electronic and thermal Enthalpies -2333.294241 Eh
Sum of electronic and thermal Free Energies -2333.365036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2547 -0.0799 -1.0136 5.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6024 -127.1864 -129.7011 -5.7667 -0.4601 2.2330

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