GENERAL INFO

Title: 000287593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO3S
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: -1755.17740220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2093 -2.7968 -2.9480 6.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2045 -148.3919 -144.4372 1.8300 0.1142 -10.7008

JOB |

Energies

Energy Value Units
SCF Done: -1755.17739765 Eh
Zero-point correction 0.261805 Eh
Thermal correction to Energy 0.281934 Eh
Thermal correction to Enthalpy 0.282878 Eh
Thermal correction to Gibbs Free Energy 0.210691 Eh
Sum of electronic and zero-point Energies -1754.915593 Eh
Sum of electronic and thermal Energies -1754.895463 Eh
Sum of electronic and thermal Enthalpies -1754.894519 Eh
Sum of electronic and thermal Free Energies -1754.966707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3439 2.5990 -2.8875 6.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6151 -148.4907 -144.8424 0.6752 0.6116 11.0115

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