GENERAL INFO

Title: 000066611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 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: -1427.72243509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5270 0.1652 -1.2745 2.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0302 -101.1280 -91.5562 8.1908 7.3534 4.3513

JOB |

Energies

Energy Value Units
SCF Done: -1427.72244225 Eh
Zero-point correction 0.107235 Eh
Thermal correction to Energy 0.120521 Eh
Thermal correction to Enthalpy 0.121466 Eh
Thermal correction to Gibbs Free Energy 0.066691 Eh
Sum of electronic and zero-point Energies -1427.615207 Eh
Sum of electronic and thermal Energies -1427.601921 Eh
Sum of electronic and thermal Enthalpies -1427.600977 Eh
Sum of electronic and thermal Free Energies -1427.655751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4330 0.3189 1.4204 2.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5591 -100.8486 -92.2860 -9.1272 7.6904 -3.2227

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