GENERAL INFO

Title: 000088784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 4 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: -1482.94283568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5995 -4.9051 -4.1993 6.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2300 -99.1055 -94.5779 -5.0752 13.6128 -3.4266

JOB |

Energies

Energy Value Units
SCF Done: -1482.94285819 Eh
Zero-point correction 0.124153 Eh
Thermal correction to Energy 0.138257 Eh
Thermal correction to Enthalpy 0.139202 Eh
Thermal correction to Gibbs Free Energy 0.082234 Eh
Sum of electronic and zero-point Energies -1482.818706 Eh
Sum of electronic and thermal Energies -1482.804601 Eh
Sum of electronic and thermal Enthalpies -1482.803657 Eh
Sum of electronic and thermal Free Energies -1482.860624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9011 4.8921 4.0869 6.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2159 -99.3056 -95.3607 6.4932 -12.4337 -4.0041

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