GENERAL INFO

Title: 000041658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 2 O 4 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: -2117.97699165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9489 3.8150 1.6018 4.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0057 -133.6014 -141.5336 -4.3246 -21.1149 -0.9051

JOB |

Energies

Energy Value Units
SCF Done: -2117.97696899 Eh
Zero-point correction 0.179425 Eh
Thermal correction to Energy 0.198437 Eh
Thermal correction to Enthalpy 0.199381 Eh
Thermal correction to Gibbs Free Energy 0.128386 Eh
Sum of electronic and zero-point Energies -2117.797544 Eh
Sum of electronic and thermal Energies -2117.778532 Eh
Sum of electronic and thermal Enthalpies -2117.777588 Eh
Sum of electronic and thermal Free Energies -2117.848583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0551 -2.8691 2.9089 4.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8820 -140.7122 -134.8575 21.5633 3.7012 -2.5110

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