GENERAL INFO

Title: 000233026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClNO2S
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: -1373.17593121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8375 2.8769 1.7645 3.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8564 -91.5490 -89.6237 -10.7169 -4.9085 -2.9284

JOB |

Energies

Energy Value Units
SCF Done: -1373.17595044 Eh
Zero-point correction 0.166934 Eh
Thermal correction to Energy 0.181159 Eh
Thermal correction to Enthalpy 0.182103 Eh
Thermal correction to Gibbs Free Energy 0.123116 Eh
Sum of electronic and zero-point Energies -1373.009016 Eh
Sum of electronic and thermal Energies -1372.994792 Eh
Sum of electronic and thermal Enthalpies -1372.993848 Eh
Sum of electronic and thermal Free Energies -1373.052834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 -1.4691 -3.1432 3.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7629 -90.0728 -96.1774 6.3487 10.0097 -4.4996

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