GENERAL INFO

Title: 000271507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClS
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: -1205.80003375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0717 -1.1685 1.7733 2.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2334 -76.4119 -84.0381 4.0628 -0.2567 0.9074

JOB |

Energies

Energy Value Units
SCF Done: -1205.79997931 Eh
Zero-point correction 0.150310 Eh
Thermal correction to Energy 0.161369 Eh
Thermal correction to Enthalpy 0.162313 Eh
Thermal correction to Gibbs Free Energy 0.111131 Eh
Sum of electronic and zero-point Energies -1205.649669 Eh
Sum of electronic and thermal Energies -1205.638610 Eh
Sum of electronic and thermal Enthalpies -1205.637666 Eh
Sum of electronic and thermal Free Energies -1205.688848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2607 -0.6328 2.0114 2.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3458 -75.5964 -83.3952 4.8390 -1.6436 -1.4524

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