GENERAL INFO

Title: 000279013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9ClO3S
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: -1697.62977382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5374 -5.5125 1.8661 8.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5316 -128.3677 -140.4863 -14.3190 -1.6485 3.1338

JOB |

Energies

Energy Value Units
SCF Done: -1697.62971713 Eh
Zero-point correction 0.202918 Eh
Thermal correction to Energy 0.220214 Eh
Thermal correction to Enthalpy 0.221159 Eh
Thermal correction to Gibbs Free Energy 0.155860 Eh
Sum of electronic and zero-point Energies -1697.426799 Eh
Sum of electronic and thermal Energies -1697.409503 Eh
Sum of electronic and thermal Enthalpies -1697.408558 Eh
Sum of electronic and thermal Free Energies -1697.473857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2839 3.1527 -3.6887 8.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5931 -141.5328 -131.2243 -2.9112 13.5584 -0.2387

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