GENERAL INFO

Title: 000291099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19ClN2O4S
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: -1888.00948555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5800 -4.9172 -1.6743 8.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4527 -169.1460 -159.3119 -12.0635 13.8207 -1.1970

JOB |

Energies

Energy Value Units
SCF Done: -1888.00950284 Eh
Zero-point correction 0.332372 Eh
Thermal correction to Energy 0.354438 Eh
Thermal correction to Enthalpy 0.355382 Eh
Thermal correction to Gibbs Free Energy 0.279074 Eh
Sum of electronic and zero-point Energies -1887.677131 Eh
Sum of electronic and thermal Energies -1887.655065 Eh
Sum of electronic and thermal Enthalpies -1887.654121 Eh
Sum of electronic and thermal Free Energies -1887.730429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8763 -3.7638 2.9717 8.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8383 -165.3183 -158.9513 -3.0453 13.2033 6.6157

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