GENERAL INFO

Title: 000198232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 N 2 O 2 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: -1385.70273573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8450 -4.9879 0.0030 5.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5826 -83.3020 -87.9378 0.4680 0.0014 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1385.70269434 Eh
Zero-point correction 0.091433 Eh
Thermal correction to Energy 0.101951 Eh
Thermal correction to Enthalpy 0.102895 Eh
Thermal correction to Gibbs Free Energy 0.054360 Eh
Sum of electronic and zero-point Energies -1385.611261 Eh
Sum of electronic and thermal Energies -1385.600744 Eh
Sum of electronic and thermal Enthalpies -1385.599799 Eh
Sum of electronic and thermal Free Energies -1385.648335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1175 4.9337 0.0030 5.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1722 -81.8105 -87.9376 0.2602 -0.0025 -0.0046

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