GENERAL INFO

Title: 000272619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19ClN2O3S
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: -2003.10995312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8582 -7.5638 -1.4230 8.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5936 -186.0136 -178.8699 -33.7885 -3.8133 -2.5694

JOB |

Energies

Energy Value Units
SCF Done: -2003.10990045 Eh
Zero-point correction 0.350322 Eh
Thermal correction to Energy 0.376718 Eh
Thermal correction to Enthalpy 0.377663 Eh
Thermal correction to Gibbs Free Energy 0.290353 Eh
Sum of electronic and zero-point Energies -2002.759579 Eh
Sum of electronic and thermal Energies -2002.733182 Eh
Sum of electronic and thermal Enthalpies -2002.732238 Eh
Sum of electronic and thermal Free Energies -2002.819547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0505 7.5922 -0.2687 8.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9415 -182.2032 -178.2456 -32.5912 -0.3926 -1.9753

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