GENERAL INFO

Title: 000245328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClO3S
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: -1432.30397002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 2.0047 -2.3326 3.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5718 -106.2427 -103.1449 -2.3099 1.6177 7.0207

JOB |

Energies

Energy Value Units
SCF Done: -1432.30389588 Eh
Zero-point correction 0.183463 Eh
Thermal correction to Energy 0.198702 Eh
Thermal correction to Enthalpy 0.199646 Eh
Thermal correction to Gibbs Free Energy 0.136672 Eh
Sum of electronic and zero-point Energies -1432.120433 Eh
Sum of electronic and thermal Energies -1432.105194 Eh
Sum of electronic and thermal Enthalpies -1432.104250 Eh
Sum of electronic and thermal Free Energies -1432.167224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5320 -2.5684 -1.6930 3.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2147 -109.0490 -99.7577 -4.1289 -1.0869 -5.0560

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