GENERAL INFO

Title: 000138587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71978
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: -1406.66681019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5040 0.0162 1.1320 4.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0777 -83.2077 -96.9240 -0.0373 -2.0973 -0.1317

JOB |

Energies

Energy Value Units
SCF Done: -1406.66679879 Eh
Zero-point correction 0.097819 Eh
Thermal correction to Energy 0.110702 Eh
Thermal correction to Enthalpy 0.111647 Eh
Thermal correction to Gibbs Free Energy 0.055815 Eh
Sum of electronic and zero-point Energies -1406.568980 Eh
Sum of electronic and thermal Energies -1406.556096 Eh
Sum of electronic and thermal Enthalpies -1406.555152 Eh
Sum of electronic and thermal Free Energies -1406.610984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5657 0.8505 -0.0208 4.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4748 -96.6148 -83.2154 1.8662 -0.0496 0.3402

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