GENERAL INFO

Title: 000266873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO5S2
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: -1998.51973824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3886 1.4048 3.9428 8.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5877 -180.7583 -176.4621 2.1112 27.7321 -2.4542

JOB |

Energies

Energy Value Units
SCF Done: -1998.51974763 Eh
Zero-point correction 0.342633 Eh
Thermal correction to Energy 0.370702 Eh
Thermal correction to Enthalpy 0.371646 Eh
Thermal correction to Gibbs Free Energy 0.280447 Eh
Sum of electronic and zero-point Energies -1998.177115 Eh
Sum of electronic and thermal Energies -1998.149046 Eh
Sum of electronic and thermal Enthalpies -1998.148102 Eh
Sum of electronic and thermal Free Energies -1998.239301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7263 1.6868 3.0948 8.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7812 -177.9522 -173.7314 14.4161 21.5264 3.8024

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