GENERAL INFO

Title: 000077641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58620
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: -1427.77839801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8617 4.4541 -0.0825 7.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3378 -89.7592 -94.5603 1.6400 -0.6891 -0.0422

JOB |

Energies

Energy Value Units
SCF Done: -1427.77838706 Eh
Zero-point correction 0.110031 Eh
Thermal correction to Energy 0.122848 Eh
Thermal correction to Enthalpy 0.123792 Eh
Thermal correction to Gibbs Free Energy 0.068749 Eh
Sum of electronic and zero-point Energies -1427.668356 Eh
Sum of electronic and thermal Energies -1427.655539 Eh
Sum of electronic and thermal Enthalpies -1427.654595 Eh
Sum of electronic and thermal Free Energies -1427.709638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0409 4.1601 0.6354 7.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7230 -88.7070 -94.5945 -1.1666 -0.3129 -0.2625

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