GENERAL INFO

Title: 000246197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO2S
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: -1489.91612023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8356 -5.1587 0.6611 6.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8525 -111.1602 -115.2307 -4.2703 4.6358 -3.1356

JOB |

Energies

Energy Value Units
SCF Done: -1489.91610868 Eh
Zero-point correction 0.232079 Eh
Thermal correction to Energy 0.249199 Eh
Thermal correction to Enthalpy 0.250143 Eh
Thermal correction to Gibbs Free Energy 0.183628 Eh
Sum of electronic and zero-point Energies -1489.684030 Eh
Sum of electronic and thermal Energies -1489.666910 Eh
Sum of electronic and thermal Enthalpies -1489.665966 Eh
Sum of electronic and thermal Free Energies -1489.732481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3283 -5.3810 1.3151 6.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8779 -112.2594 -114.5236 -3.3809 3.0012 -4.1184

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