GENERAL INFO

Title: 000245704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClNS
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: -1378.85181345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7153 0.6258 -0.9437 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6967 -103.9587 -106.1814 5.2921 4.7046 0.1662

JOB |

Energies

Energy Value Units
SCF Done: -1378.85186493 Eh
Zero-point correction 0.253794 Eh
Thermal correction to Energy 0.268539 Eh
Thermal correction to Enthalpy 0.269483 Eh
Thermal correction to Gibbs Free Energy 0.209994 Eh
Sum of electronic and zero-point Energies -1378.598071 Eh
Sum of electronic and thermal Energies -1378.583326 Eh
Sum of electronic and thermal Enthalpies -1378.582382 Eh
Sum of electronic and thermal Free Energies -1378.641871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7112 -0.1823 1.1299 3.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3286 -103.9302 -105.4538 -7.1597 1.4277 0.9070

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