GENERAL INFO

Title: 000041662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2 O 3 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: -2044.03122111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2396 -5.2178 1.2352 5.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6342 -134.9879 -126.1652 13.2482 -4.6416 2.6417

JOB |

Energies

Energy Value Units
SCF Done: -2044.03122190 Eh
Zero-point correction 0.198270 Eh
Thermal correction to Energy 0.216770 Eh
Thermal correction to Enthalpy 0.217714 Eh
Thermal correction to Gibbs Free Energy 0.146455 Eh
Sum of electronic and zero-point Energies -2043.832952 Eh
Sum of electronic and thermal Energies -2043.814452 Eh
Sum of electronic and thermal Enthalpies -2043.813508 Eh
Sum of electronic and thermal Free Energies -2043.884767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2157 -5.2332 -1.1926 5.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3312 -132.2890 -125.9564 -14.8016 -4.8639 -2.1100

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