GENERAL INFO

Title: 000224678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClNOS
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: -1454.01651777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6677 2.2163 1.8823 5.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5339 -110.6896 -109.0956 -0.3373 -0.2611 1.8713

JOB |

Energies

Energy Value Units
SCF Done: -1454.01638121 Eh
Zero-point correction 0.254576 Eh
Thermal correction to Energy 0.271487 Eh
Thermal correction to Enthalpy 0.272432 Eh
Thermal correction to Gibbs Free Energy 0.208769 Eh
Sum of electronic and zero-point Energies -1453.761806 Eh
Sum of electronic and thermal Energies -1453.744894 Eh
Sum of electronic and thermal Enthalpies -1453.743950 Eh
Sum of electronic and thermal Free Energies -1453.807612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7062 2.7316 0.8012 5.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9429 -108.5493 -111.1555 0.1179 -1.9262 -0.9610

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