GENERAL INFO

Title: 000099599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 O 1 S 2
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: -1731.86807520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3595 -2.3597 -0.2757 2.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6057 -109.9229 -104.7040 -1.6021 -6.1273 9.8681

JOB |

Energies

Energy Value Units
SCF Done: -1731.86806289 Eh
Zero-point correction 0.129561 Eh
Thermal correction to Energy 0.142206 Eh
Thermal correction to Enthalpy 0.143150 Eh
Thermal correction to Gibbs Free Energy 0.088128 Eh
Sum of electronic and zero-point Energies -1731.738502 Eh
Sum of electronic and thermal Energies -1731.725857 Eh
Sum of electronic and thermal Enthalpies -1731.724913 Eh
Sum of electronic and thermal Free Energies -1731.779935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3512 2.3341 0.4650 2.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7934 -111.4817 -99.6682 -1.6442 7.8825 8.4037

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