GENERAL INFO

Title: 000017716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -1579.52573692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3170 -0.5615 2.5175 2.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9383 -122.4418 -111.6480 0.8941 19.2393 1.9412

JOB |

Energies

Energy Value Units
SCF Done: -1579.52572216 Eh
Zero-point correction 0.183092 Eh
Thermal correction to Energy 0.200003 Eh
Thermal correction to Enthalpy 0.200947 Eh
Thermal correction to Gibbs Free Energy 0.135575 Eh
Sum of electronic and zero-point Energies -1579.342630 Eh
Sum of electronic and thermal Energies -1579.325719 Eh
Sum of electronic and thermal Enthalpies -1579.324775 Eh
Sum of electronic and thermal Free Energies -1579.390147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4075 -2.2350 -1.2623 2.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3669 -109.7292 -122.5117 -18.3616 -4.6703 1.8023

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