GENERAL INFO

Title: 000293437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClNS
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: -1493.04416119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9039 0.1149 0.7501 5.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6541 -117.6866 -118.5739 1.0022 0.8939 1.4945

JOB |

Energies

Energy Value Units
SCF Done: -1493.04416300 Eh
Zero-point correction 0.268909 Eh
Thermal correction to Energy 0.287152 Eh
Thermal correction to Enthalpy 0.288097 Eh
Thermal correction to Gibbs Free Energy 0.219675 Eh
Sum of electronic and zero-point Energies -1492.775254 Eh
Sum of electronic and thermal Energies -1492.757011 Eh
Sum of electronic and thermal Enthalpies -1492.756066 Eh
Sum of electronic and thermal Free Energies -1492.824488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9052 -0.5054 -0.5583 5.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8778 -116.5325 -119.7025 -1.8191 -0.3073 0.0698

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