GENERAL INFO

Title: 000091760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 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: -1774.04893796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0300 0.3523 -3.5420 5.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4231 -149.2097 -146.4133 10.5739 27.7878 -4.0294

JOB |

Energies

Energy Value Units
SCF Done: -1774.04891048 Eh
Zero-point correction 0.240852 Eh
Thermal correction to Energy 0.262140 Eh
Thermal correction to Enthalpy 0.263085 Eh
Thermal correction to Gibbs Free Energy 0.187851 Eh
Sum of electronic and zero-point Energies -1773.808058 Eh
Sum of electronic and thermal Energies -1773.786770 Eh
Sum of electronic and thermal Enthalpies -1773.785826 Eh
Sum of electronic and thermal Free Energies -1773.861059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3346 -0.7026 3.1027 5.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4976 -148.4845 -143.7648 -7.3002 -30.4394 -3.8885

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