GENERAL INFO

Title: 000179677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2195.38356417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0043 -12.4976 -5.9063 18.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.6942 -202.6966 -169.5359 -13.8561 -7.3444 -5.2930

JOB |

Energies

Energy Value Units
SCF Done: -2195.38358478 Eh
Zero-point correction 0.218513 Eh
Thermal correction to Energy 0.242410 Eh
Thermal correction to Enthalpy 0.243354 Eh
Thermal correction to Gibbs Free Energy 0.159784 Eh
Sum of electronic and zero-point Energies -2195.165072 Eh
Sum of electronic and thermal Energies -2195.141175 Eh
Sum of electronic and thermal Enthalpies -2195.140230 Eh
Sum of electronic and thermal Free Energies -2195.223801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3917 -10.4237 -1.1825 16.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0501 -195.9268 -167.8940 -11.2437 1.5003 4.8938

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