GENERAL INFO

Title: 000065213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 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: -2347.37842790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4302 1.3111 6.5231 6.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2873 -169.0311 -179.4954 -8.6636 -10.6764 14.4241

JOB |

Energies

Energy Value Units
SCF Done: -2347.37842576 Eh
Zero-point correction 0.237094 Eh
Thermal correction to Energy 0.258900 Eh
Thermal correction to Enthalpy 0.259845 Eh
Thermal correction to Gibbs Free Energy 0.184295 Eh
Sum of electronic and zero-point Energies -2347.141332 Eh
Sum of electronic and thermal Energies -2347.119525 Eh
Sum of electronic and thermal Enthalpies -2347.118581 Eh
Sum of electronic and thermal Free Energies -2347.194131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4749 0.5738 6.7652 6.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1436 -170.0748 -170.8524 0.1293 1.8977 20.2781

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