GENERAL INFO

Title: 000140774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 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: -1434.37285626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4609 -1.6387 -1.0300 3.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0295 -103.9400 -106.4351 15.4772 -1.2557 3.1754

JOB |

Energies

Energy Value Units
SCF Done: -1434.37285476 Eh
Zero-point correction 0.200392 Eh
Thermal correction to Energy 0.215423 Eh
Thermal correction to Enthalpy 0.216367 Eh
Thermal correction to Gibbs Free Energy 0.154392 Eh
Sum of electronic and zero-point Energies -1434.172463 Eh
Sum of electronic and thermal Energies -1434.157432 Eh
Sum of electronic and thermal Enthalpies -1434.156488 Eh
Sum of electronic and thermal Free Energies -1434.218463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4936 -1.1981 -1.4418 3.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5670 -106.0316 -104.3944 15.3279 4.9130 2.6260

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