GENERAL INFO

Title: 000259700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClS
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: -1128.52032601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3469 0.4713 -0.0086 1.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4401 -57.0846 -71.6828 -1.1044 0.0124 -0.4198

JOB |

Energies

Energy Value Units
SCF Done: -1128.52030373 Eh
Zero-point correction 0.114761 Eh
Thermal correction to Energy 0.123919 Eh
Thermal correction to Enthalpy 0.124864 Eh
Thermal correction to Gibbs Free Energy 0.080198 Eh
Sum of electronic and zero-point Energies -1128.405543 Eh
Sum of electronic and thermal Energies -1128.396384 Eh
Sum of electronic and thermal Enthalpies -1128.395440 Eh
Sum of electronic and thermal Free Energies -1128.440106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3058 0.5746 0.0055 1.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2847 -56.6687 -71.6943 0.3233 0.0102 -0.0200

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