GENERAL INFO

Title: 000118714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1525.68949645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7103 -8.3485 -0.2698 11.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6081 -113.3333 -115.4125 3.9896 1.5334 -0.3347

JOB |

Energies

Energy Value Units
SCF Done: -1525.68948936 Eh
Zero-point correction 0.204203 Eh
Thermal correction to Energy 0.221432 Eh
Thermal correction to Enthalpy 0.222376 Eh
Thermal correction to Gibbs Free Energy 0.158410 Eh
Sum of electronic and zero-point Energies -1525.485286 Eh
Sum of electronic and thermal Energies -1525.468057 Eh
Sum of electronic and thermal Enthalpies -1525.467113 Eh
Sum of electronic and thermal Free Energies -1525.531079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5927 7.4290 0.4494 11.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8010 -110.2073 -115.2789 0.8819 -1.4991 -0.6307

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