GENERAL INFO

Title: 000190257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 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: -1948.92633037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4876 3.2009 -1.9691 5.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8763 -135.0741 -142.0516 2.9680 0.6526 10.2032

JOB |

Energies

Energy Value Units
SCF Done: -1948.92627226 Eh
Zero-point correction 0.262652 Eh
Thermal correction to Energy 0.282223 Eh
Thermal correction to Enthalpy 0.283167 Eh
Thermal correction to Gibbs Free Energy 0.208018 Eh
Sum of electronic and zero-point Energies -1948.663621 Eh
Sum of electronic and thermal Energies -1948.644049 Eh
Sum of electronic and thermal Enthalpies -1948.643105 Eh
Sum of electronic and thermal Free Energies -1948.718254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5615 -3.6199 0.7066 5.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2082 -143.8114 -133.2971 -4.7342 -1.8906 8.6638

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