GENERAL INFO

Title: 000292065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNS
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: -1531.09943623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5233 3.3643 1.4039 5.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6380 -133.9727 -115.9069 -0.3823 -3.5900 -3.9198

JOB |

Energies

Energy Value Units
SCF Done: -1531.09942172 Eh
Zero-point correction 0.274776 Eh
Thermal correction to Energy 0.293367 Eh
Thermal correction to Enthalpy 0.294311 Eh
Thermal correction to Gibbs Free Energy 0.225817 Eh
Sum of electronic and zero-point Energies -1530.824646 Eh
Sum of electronic and thermal Energies -1530.806055 Eh
Sum of electronic and thermal Enthalpies -1530.805110 Eh
Sum of electronic and thermal Free Energies -1530.873605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8613 4.1765 -0.2735 5.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4869 -132.7647 -116.4701 3.0525 -6.3113 -0.9093

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