GENERAL INFO

Title: 000145581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79243
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: -1385.70249826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9780 3.9274 -0.0894 4.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0897 -86.2303 -87.6253 1.9845 -0.4915 0.2712

JOB |

Energies

Energy Value Units
SCF Done: -1385.70246721 Eh
Zero-point correction 0.090617 Eh
Thermal correction to Energy 0.101398 Eh
Thermal correction to Enthalpy 0.102342 Eh
Thermal correction to Gibbs Free Energy 0.051174 Eh
Sum of electronic and zero-point Energies -1385.611850 Eh
Sum of electronic and thermal Energies -1385.601070 Eh
Sum of electronic and thermal Enthalpies -1385.600126 Eh
Sum of electronic and thermal Free Energies -1385.651294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2832 -4.2070 -0.0191 4.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0483 -88.0956 -87.6079 6.0241 0.0756 -0.0609

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