GENERAL INFO

Title: 000007400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 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: -1314.53590753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2968 -0.0020 -1.3827 2.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1582 -74.6382 -81.9665 0.0416 8.6601 0.1424

JOB |

Energies

Energy Value Units
SCF Done: -1314.53589621 Eh
Zero-point correction 0.098737 Eh
Thermal correction to Energy 0.109957 Eh
Thermal correction to Enthalpy 0.110901 Eh
Thermal correction to Gibbs Free Energy 0.060487 Eh
Sum of electronic and zero-point Energies -1314.437159 Eh
Sum of electronic and thermal Energies -1314.425939 Eh
Sum of electronic and thermal Enthalpies -1314.424995 Eh
Sum of electronic and thermal Free Energies -1314.475409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2674 -0.0242 1.4303 2.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4684 -74.6502 -82.4091 -0.1310 8.9668 -0.0529

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