GENERAL INFO

Title: 000269606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClS
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: -1207.02402569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0506 0.8069 1.2901 1.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3911 -82.0965 -81.4655 10.7945 -0.9163 4.2779

JOB |

Energies

Energy Value Units
SCF Done: -1207.02400365 Eh
Zero-point correction 0.174361 Eh
Thermal correction to Energy 0.185997 Eh
Thermal correction to Enthalpy 0.186941 Eh
Thermal correction to Gibbs Free Energy 0.132627 Eh
Sum of electronic and zero-point Energies -1206.849643 Eh
Sum of electronic and thermal Energies -1206.838007 Eh
Sum of electronic and thermal Enthalpies -1206.837063 Eh
Sum of electronic and thermal Free Energies -1206.891377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1965 -0.7688 1.2991 1.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9076 -79.5159 -81.3521 11.3476 1.6213 -4.5550

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