GENERAL INFO

Title: 000272711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNOS
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: -1335.09719528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2794 2.9376 -0.1368 4.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9455 -96.6202 -91.0053 -0.0509 1.3427 1.7591

JOB |

Energies

Energy Value Units
SCF Done: -1335.09721160 Eh
Zero-point correction 0.152124 Eh
Thermal correction to Energy 0.163729 Eh
Thermal correction to Enthalpy 0.164673 Eh
Thermal correction to Gibbs Free Energy 0.112852 Eh
Sum of electronic and zero-point Energies -1334.945088 Eh
Sum of electronic and thermal Energies -1334.933483 Eh
Sum of electronic and thermal Enthalpies -1334.932539 Eh
Sum of electronic and thermal Free Energies -1334.984359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2798 -3.7667 -0.1313 4.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7433 -95.5491 -91.0014 -2.5772 -1.7598 -1.3895

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