GENERAL INFO

Title: 000230263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14ClNOS
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: -1376.68694639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4009 1.6114 1.1221 3.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8491 -92.1487 -98.5765 -5.5295 7.0828 -1.9386

JOB |

Energies

Energy Value Units
SCF Done: -1376.68692571 Eh
Zero-point correction 0.221892 Eh
Thermal correction to Energy 0.237650 Eh
Thermal correction to Enthalpy 0.238595 Eh
Thermal correction to Gibbs Free Energy 0.175049 Eh
Sum of electronic and zero-point Energies -1376.465034 Eh
Sum of electronic and thermal Energies -1376.449275 Eh
Sum of electronic and thermal Enthalpies -1376.448331 Eh
Sum of electronic and thermal Free Energies -1376.511877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3821 1.7122 1.0261 3.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9099 -91.8103 -97.9792 -5.5560 6.6772 -2.1472

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