GENERAL INFO

Title: 000126594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 2 O 5 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: -2159.72373311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7120 2.7294 1.0751 3.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7422 -148.7250 -139.4243 7.1910 -16.5189 -2.6340

JOB |

Energies

Energy Value Units
SCF Done: -2159.72366240 Eh
Zero-point correction 0.265333 Eh
Thermal correction to Energy 0.287603 Eh
Thermal correction to Enthalpy 0.288547 Eh
Thermal correction to Gibbs Free Energy 0.209874 Eh
Sum of electronic and zero-point Energies -2159.458329 Eh
Sum of electronic and thermal Energies -2159.436059 Eh
Sum of electronic and thermal Enthalpies -2159.435115 Eh
Sum of electronic and thermal Free Energies -2159.513789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7327 -2.3511 -1.7220 3.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1043 -146.6178 -141.3269 -10.7655 13.9271 -5.0009

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