GENERAL INFO

Title: 000081230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1406.70344064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2740 0.0037 -0.4465 4.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8066 -82.8483 -94.0299 -0.0203 0.1844 -0.1220

JOB |

Energies

Energy Value Units
SCF Done: -1406.70343225 Eh
Zero-point correction 0.099168 Eh
Thermal correction to Energy 0.111207 Eh
Thermal correction to Enthalpy 0.112151 Eh
Thermal correction to Gibbs Free Energy 0.058842 Eh
Sum of electronic and zero-point Energies -1406.604264 Eh
Sum of electronic and thermal Energies -1406.592225 Eh
Sum of electronic and thermal Enthalpies -1406.591281 Eh
Sum of electronic and thermal Free Energies -1406.644591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2915 0.0171 -0.2235 4.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4285 -82.8835 -93.9720 0.1665 -2.4582 0.6363

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