GENERAL INFO

Title: 000215203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClNO2S
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: -1486.33354019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1147 1.0247 -0.0178 4.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1942 -94.4656 -108.9878 -3.0180 -0.4249 0.8623

JOB |

Energies

Energy Value Units
SCF Done: -1486.33356051 Eh
Zero-point correction 0.164299 Eh
Thermal correction to Energy 0.179105 Eh
Thermal correction to Enthalpy 0.180049 Eh
Thermal correction to Gibbs Free Energy 0.119767 Eh
Sum of electronic and zero-point Energies -1486.169262 Eh
Sum of electronic and thermal Energies -1486.154455 Eh
Sum of electronic and thermal Enthalpies -1486.153511 Eh
Sum of electronic and thermal Free Energies -1486.213794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2026 0.5627 0.0353 4.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4293 -93.9291 -109.0526 -1.7300 -0.2838 -0.0018

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