GENERAL INFO

Title: 000021782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 Cl 3 N 2 O 2 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: -2466.33999014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4221 -0.1912 0.2173 5.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8798 -139.3461 -155.7474 1.5997 -4.7205 -0.1449

JOB |

Energies

Energy Value Units
SCF Done: -2466.33991005 Eh
Zero-point correction 0.271425 Eh
Thermal correction to Energy 0.294231 Eh
Thermal correction to Enthalpy 0.295175 Eh
Thermal correction to Gibbs Free Energy 0.215189 Eh
Sum of electronic and zero-point Energies -2466.068485 Eh
Sum of electronic and thermal Energies -2466.045679 Eh
Sum of electronic and thermal Enthalpies -2466.044735 Eh
Sum of electronic and thermal Free Energies -2466.124721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4039 -0.5267 0.0156 5.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0913 -139.2928 -156.0310 1.4822 -4.4220 0.4099

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