GENERAL INFO

Title: 000222874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO2S
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: -1448.10446805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2599 0.7414 -3.2156 3.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3845 -92.9474 -104.1791 1.6922 13.3706 -1.9046

JOB |

Energies

Energy Value Units
SCF Done: -1448.10445278 Eh
Zero-point correction 0.157898 Eh
Thermal correction to Energy 0.171863 Eh
Thermal correction to Enthalpy 0.172807 Eh
Thermal correction to Gibbs Free Energy 0.116861 Eh
Sum of electronic and zero-point Energies -1447.946555 Eh
Sum of electronic and thermal Energies -1447.932590 Eh
Sum of electronic and thermal Enthalpies -1447.931646 Eh
Sum of electronic and thermal Free Energies -1447.987592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0285 1.3068 3.1899 3.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9390 -92.3752 -104.8071 1.0760 13.4767 -0.5824

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