GENERAL INFO

Title: 000142384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 O 1 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: -1278.59973580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0088 -0.8537 -0.0006 6.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9024 -77.5086 -86.1820 1.9770 0.0024 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1278.59976230 Eh
Zero-point correction 0.112025 Eh
Thermal correction to Energy 0.121960 Eh
Thermal correction to Enthalpy 0.122905 Eh
Thermal correction to Gibbs Free Energy 0.075409 Eh
Sum of electronic and zero-point Energies -1278.487737 Eh
Sum of electronic and thermal Energies -1278.477802 Eh
Sum of electronic and thermal Enthalpies -1278.476858 Eh
Sum of electronic and thermal Free Energies -1278.524354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8816 -1.4972 0.0005 6.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4672 -77.9797 -86.1824 -2.4497 0.0023 -0.0009

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