GENERAL INFO

Title: 000230266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2NOS2
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: -2272.11109154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9539 -0.9089 0.8822 4.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7071 -123.6923 -129.4477 16.9888 -6.5281 -4.2215

JOB |

Energies

Energy Value Units
SCF Done: -2272.11105716 Eh
Zero-point correction 0.219045 Eh
Thermal correction to Energy 0.238350 Eh
Thermal correction to Enthalpy 0.239295 Eh
Thermal correction to Gibbs Free Energy 0.166628 Eh
Sum of electronic and zero-point Energies -2271.892012 Eh
Sum of electronic and thermal Energies -2271.872707 Eh
Sum of electronic and thermal Enthalpies -2271.871763 Eh
Sum of electronic and thermal Free Energies -2271.944429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8960 -0.2210 1.4196 4.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6802 -131.5779 -121.0463 6.3989 16.8970 1.8611

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