GENERAL INFO

Title: 000094009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64746
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: -1427.74693950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0918 3.9762 -1.1618 4.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5707 -87.4271 -90.9729 -7.9153 -9.3113 3.5496

JOB |

Energies

Energy Value Units
SCF Done: -1427.74692945 Eh
Zero-point correction 0.108169 Eh
Thermal correction to Energy 0.121344 Eh
Thermal correction to Enthalpy 0.122289 Eh
Thermal correction to Gibbs Free Energy 0.066483 Eh
Sum of electronic and zero-point Energies -1427.638760 Eh
Sum of electronic and thermal Energies -1427.625585 Eh
Sum of electronic and thermal Enthalpies -1427.624641 Eh
Sum of electronic and thermal Free Energies -1427.680446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1041 3.8623 1.4971 4.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2217 -86.9498 -91.8520 8.5135 -8.8993 -3.1070

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