GENERAL INFO

Title: 000093783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 5 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: -1636.63541668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8059 4.4047 -2.8238 5.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9516 -119.9409 -112.9650 12.1891 18.4479 -3.9733

JOB |

Energies

Energy Value Units
SCF Done: -1636.63542209 Eh
Zero-point correction 0.182379 Eh
Thermal correction to Energy 0.201774 Eh
Thermal correction to Enthalpy 0.202718 Eh
Thermal correction to Gibbs Free Energy 0.132931 Eh
Sum of electronic and zero-point Energies -1636.453044 Eh
Sum of electronic and thermal Energies -1636.433648 Eh
Sum of electronic and thermal Enthalpies -1636.432704 Eh
Sum of electronic and thermal Free Energies -1636.502491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8298 -4.2014 3.1040 5.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3805 -119.5170 -113.3055 -14.1734 -17.1295 -4.2274

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