GENERAL INFO

Title: 000294780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20ClNO5S
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: -2061.26708658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6932 -1.6914 3.9112 5.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2252 -157.3787 -191.5808 13.3026 -15.0810 -7.6889

JOB |

Energies

Energy Value Units
SCF Done: -2061.26693842 Eh
Zero-point correction 0.358727 Eh
Thermal correction to Energy 0.385200 Eh
Thermal correction to Enthalpy 0.386144 Eh
Thermal correction to Gibbs Free Energy 0.299963 Eh
Sum of electronic and zero-point Energies -2060.908212 Eh
Sum of electronic and thermal Energies -2060.881738 Eh
Sum of electronic and thermal Enthalpies -2060.880794 Eh
Sum of electronic and thermal Free Energies -2060.966975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1642 1.4101 -4.4496 5.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8812 -167.1545 -188.0800 -9.9343 19.0000 -10.9758

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