GENERAL INFO

Title: 000094494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 1 O 1 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: -1256.59583311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9467 -0.6859 0.0000 4.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3903 -71.4610 -80.0375 -3.5972 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1256.59580495 Eh
Zero-point correction 0.095578 Eh
Thermal correction to Energy 0.104529 Eh
Thermal correction to Enthalpy 0.105473 Eh
Thermal correction to Gibbs Free Energy 0.060772 Eh
Sum of electronic and zero-point Energies -1256.500227 Eh
Sum of electronic and thermal Energies -1256.491276 Eh
Sum of electronic and thermal Enthalpies -1256.490332 Eh
Sum of electronic and thermal Free Energies -1256.535033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3501 2.1967 0.0000 4.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9554 -70.3489 -80.0369 -2.1352 0.0004 0.0001

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