GENERAL INFO

Title: 000290400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19ClN2O3S
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: -1812.98389607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9861 -6.6223 0.6764 8.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5770 -132.0305 -150.6965 6.4661 -3.7246 -6.5852

JOB |

Energies

Energy Value Units
SCF Done: -1812.98388959 Eh
Zero-point correction 0.323501 Eh
Thermal correction to Energy 0.348146 Eh
Thermal correction to Enthalpy 0.349090 Eh
Thermal correction to Gibbs Free Energy 0.264601 Eh
Sum of electronic and zero-point Energies -1812.660389 Eh
Sum of electronic and thermal Energies -1812.635744 Eh
Sum of electronic and thermal Enthalpies -1812.634799 Eh
Sum of electronic and thermal Free Energies -1812.719289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6275 6.9093 0.1364 8.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5676 -131.1615 -150.4819 6.3602 2.3041 8.3678

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