GENERAL INFO

Title: 000289711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2O5S
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: -1770.11209718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8765 2.7092 -0.4475 4.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3676 -168.2586 -187.5960 -7.5207 -21.7766 -5.6202

JOB |

Energies

Energy Value Units
SCF Done: -1770.11217393 Eh
Zero-point correction 0.379661 Eh
Thermal correction to Energy 0.408683 Eh
Thermal correction to Enthalpy 0.409627 Eh
Thermal correction to Gibbs Free Energy 0.316908 Eh
Sum of electronic and zero-point Energies -1769.732513 Eh
Sum of electronic and thermal Energies -1769.703491 Eh
Sum of electronic and thermal Enthalpies -1769.702547 Eh
Sum of electronic and thermal Free Energies -1769.795266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9633 2.5557 0.5698 4.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7408 -170.0851 -188.3540 8.7221 -21.4783 7.8164

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