GENERAL INFO

Title: 000286217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClNO3S
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: -1792.04284881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3021 -3.9392 -0.5700 5.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4085 -152.0740 -152.8633 -5.5966 -3.2508 -15.1354

JOB |

Energies

Energy Value Units
SCF Done: -1792.04283559 Eh
Zero-point correction 0.246920 Eh
Thermal correction to Energy 0.267229 Eh
Thermal correction to Enthalpy 0.268173 Eh
Thermal correction to Gibbs Free Energy 0.195295 Eh
Sum of electronic and zero-point Energies -1791.795915 Eh
Sum of electronic and thermal Energies -1791.775606 Eh
Sum of electronic and thermal Enthalpies -1791.774662 Eh
Sum of electronic and thermal Free Energies -1791.847541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1997 4.0189 -0.5993 5.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0000 -155.4368 -149.8826 -1.5967 -1.3153 15.2238

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