GENERAL INFO

Title: 000105973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 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: -1448.33904651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2703 -3.5111 -1.2824 6.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7300 -92.6182 -101.0359 8.2802 -9.4938 -1.5371

JOB |

Energies

Energy Value Units
SCF Done: -1448.33910089 Eh
Zero-point correction 0.170886 Eh
Thermal correction to Energy 0.186615 Eh
Thermal correction to Enthalpy 0.187559 Eh
Thermal correction to Gibbs Free Energy 0.127519 Eh
Sum of electronic and zero-point Energies -1448.168215 Eh
Sum of electronic and thermal Energies -1448.152486 Eh
Sum of electronic and thermal Enthalpies -1448.151542 Eh
Sum of electronic and thermal Free Energies -1448.211582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0098 -3.9250 1.1144 6.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1788 -90.1651 -101.1847 -8.5715 -9.9763 2.5214

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