GENERAL INFO

Title: 000202686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 2 S 1
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: -1411.39428524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1234 0.4264 0.6242 2.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9220 -86.2681 -105.3037 10.8838 -6.0452 5.3401

JOB |

Energies

Energy Value Units
SCF Done: -1411.39425534 Eh
Zero-point correction 0.175097 Eh
Thermal correction to Energy 0.190047 Eh
Thermal correction to Enthalpy 0.190991 Eh
Thermal correction to Gibbs Free Energy 0.130004 Eh
Sum of electronic and zero-point Energies -1411.219158 Eh
Sum of electronic and thermal Energies -1411.204208 Eh
Sum of electronic and thermal Enthalpies -1411.203264 Eh
Sum of electronic and thermal Free Energies -1411.264251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7329 0.6471 1.2888 2.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9665 -82.0366 -100.1809 -1.0051 3.2895 -3.5590

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