GENERAL INFO

Title: 000287287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O4S
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: -1585.55737128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3071 -0.1200 -4.3438 5.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5217 -154.9557 -174.1262 -7.5624 -8.7328 -4.1093

JOB |

Energies

Energy Value Units
SCF Done: -1585.55741183 Eh
Zero-point correction 0.446517 Eh
Thermal correction to Energy 0.475671 Eh
Thermal correction to Enthalpy 0.476615 Eh
Thermal correction to Gibbs Free Energy 0.380820 Eh
Sum of electronic and zero-point Energies -1585.110895 Eh
Sum of electronic and thermal Energies -1585.081741 Eh
Sum of electronic and thermal Enthalpies -1585.080796 Eh
Sum of electronic and thermal Free Energies -1585.176592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6744 0.6635 -3.9851 5.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7665 -156.9882 -175.6079 2.0122 -1.2136 -5.9743

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