GENERAL INFO

Title: 000146533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 3 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: -1393.03782664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6747 -2.9565 0.0140 3.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3022 -100.2614 -87.2349 9.6200 -0.0595 0.0392

JOB |

Energies

Energy Value Units
SCF Done: -1393.03785709 Eh
Zero-point correction 0.154809 Eh
Thermal correction to Energy 0.169018 Eh
Thermal correction to Enthalpy 0.169962 Eh
Thermal correction to Gibbs Free Energy 0.110908 Eh
Sum of electronic and zero-point Energies -1392.883048 Eh
Sum of electronic and thermal Energies -1392.868839 Eh
Sum of electronic and thermal Enthalpies -1392.867895 Eh
Sum of electronic and thermal Free Energies -1392.926949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8947 2.8978 -0.0134 3.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0218 -98.7260 -87.2353 11.0154 -0.0428 0.0710

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