GENERAL INFO

Title: 000292306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181209
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: -1373.17070938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1223 4.7172 -0.7060 5.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9112 -85.5524 -92.4641 10.0689 -1.5833 4.6598

JOB |

Energies

Energy Value Units
SCF Done: -1373.17074982 Eh
Zero-point correction 0.165816 Eh
Thermal correction to Energy 0.180273 Eh
Thermal correction to Enthalpy 0.181217 Eh
Thermal correction to Gibbs Free Energy 0.123754 Eh
Sum of electronic and zero-point Energies -1373.004934 Eh
Sum of electronic and thermal Energies -1372.990477 Eh
Sum of electronic and thermal Enthalpies -1372.989533 Eh
Sum of electronic and thermal Free Energies -1373.046996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7373 -4.3890 2.3976 5.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8393 -83.9647 -95.2004 -7.6476 4.3492 1.8166

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