GENERAL INFO

Title: 000080802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1409.09374991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5119 -2.2173 1.3227 7.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6852 -90.4738 -95.7871 5.8720 8.6388 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1409.09377588 Eh
Zero-point correction 0.143141 Eh
Thermal correction to Energy 0.157332 Eh
Thermal correction to Enthalpy 0.158276 Eh
Thermal correction to Gibbs Free Energy 0.101895 Eh
Sum of electronic and zero-point Energies -1408.950635 Eh
Sum of electronic and thermal Energies -1408.936444 Eh
Sum of electronic and thermal Enthalpies -1408.935500 Eh
Sum of electronic and thermal Free Energies -1408.991881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1036 3.1041 1.4777 7.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3008 -87.6291 -96.2166 8.2079 -8.3953 -0.8772

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