GENERAL INFO

Title: 000244634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClNOS
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: -1333.88638135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0124 0.9058 -0.2916 3.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1515 -79.6565 -92.2288 -4.2133 2.5057 -0.2449

JOB |

Energies

Energy Value Units
SCF Done: -1333.88640602 Eh
Zero-point correction 0.128502 Eh
Thermal correction to Energy 0.139644 Eh
Thermal correction to Enthalpy 0.140589 Eh
Thermal correction to Gibbs Free Energy 0.089998 Eh
Sum of electronic and zero-point Energies -1333.757904 Eh
Sum of electronic and thermal Energies -1333.746762 Eh
Sum of electronic and thermal Enthalpies -1333.745817 Eh
Sum of electronic and thermal Free Energies -1333.796408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9594 -1.0975 -0.1354 3.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2854 -80.6316 -91.9523 -6.8348 -1.6528 -1.9402

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