GENERAL INFO

Title: 000209814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1771.12298503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8339 2.4444 -0.3760 3.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7410 -118.5652 -109.3488 -2.8561 5.6766 -8.9879

JOB |

Energies

Energy Value Units
SCF Done: -1771.12295761 Eh
Zero-point correction 0.157209 Eh
Thermal correction to Energy 0.171405 Eh
Thermal correction to Enthalpy 0.172349 Eh
Thermal correction to Gibbs Free Energy 0.113890 Eh
Sum of electronic and zero-point Energies -1770.965748 Eh
Sum of electronic and thermal Energies -1770.951552 Eh
Sum of electronic and thermal Enthalpies -1770.950608 Eh
Sum of electronic and thermal Free Energies -1771.009068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7964 -2.4407 -0.5428 3.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0312 -120.3591 -104.2232 1.0568 -7.9188 6.6040

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