GENERAL INFO

Title: 000080935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1522.20558999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8287 2.2700 0.1980 2.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0400 -112.5568 -100.9262 7.7397 0.6010 -1.0781

JOB |

Energies

Energy Value Units
SCF Done: -1522.20555200 Eh
Zero-point correction 0.153216 Eh
Thermal correction to Energy 0.167736 Eh
Thermal correction to Enthalpy 0.168680 Eh
Thermal correction to Gibbs Free Energy 0.109127 Eh
Sum of electronic and zero-point Energies -1522.052336 Eh
Sum of electronic and thermal Energies -1522.037816 Eh
Sum of electronic and thermal Enthalpies -1522.036872 Eh
Sum of electronic and thermal Free Energies -1522.096425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9949 -2.2107 -0.0428 2.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9856 -114.1700 -100.8283 7.7186 0.1377 -0.1611

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