GENERAL INFO

Title: 000285937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClOS
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: -1432.04004182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4116 3.8498 0.0004 5.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5688 -98.2695 -110.4426 -10.9708 0.1387 -0.2323

JOB |

Energies

Energy Value Units
SCF Done: -1432.04004930 Eh
Zero-point correction 0.158378 Eh
Thermal correction to Energy 0.170933 Eh
Thermal correction to Enthalpy 0.171877 Eh
Thermal correction to Gibbs Free Energy 0.118554 Eh
Sum of electronic and zero-point Energies -1431.881671 Eh
Sum of electronic and thermal Energies -1431.869116 Eh
Sum of electronic and thermal Enthalpies -1431.868172 Eh
Sum of electronic and thermal Free Energies -1431.921495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5094 3.7347 0.0010 5.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5886 -96.4523 -110.4465 -8.5472 -0.0008 -0.0025

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