GENERAL INFO

Title: 000184106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1449.69843805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4238 -0.7648 -1.0059 1.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9396 -94.6700 -90.6130 9.1092 -4.2936 2.6336

JOB |

Energies

Energy Value Units
SCF Done: -1449.69851376 Eh
Zero-point correction 0.193992 Eh
Thermal correction to Energy 0.210590 Eh
Thermal correction to Enthalpy 0.211534 Eh
Thermal correction to Gibbs Free Energy 0.146123 Eh
Sum of electronic and zero-point Energies -1449.504522 Eh
Sum of electronic and thermal Energies -1449.487924 Eh
Sum of electronic and thermal Enthalpies -1449.486980 Eh
Sum of electronic and thermal Free Energies -1449.552391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4344 0.5442 -1.1273 1.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6645 -95.6032 -89.7278 10.2592 2.9854 -2.1268

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