GENERAL INFO

Title: 000279680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O4S
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: -1584.38692753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8285 -2.4198 -4.5128 5.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5729 -156.4849 -156.7929 16.8569 3.2410 -19.1666

JOB |

Energies

Energy Value Units
SCF Done: -1584.38695179 Eh
Zero-point correction 0.426827 Eh
Thermal correction to Energy 0.453950 Eh
Thermal correction to Enthalpy 0.454895 Eh
Thermal correction to Gibbs Free Energy 0.368116 Eh
Sum of electronic and zero-point Energies -1583.960125 Eh
Sum of electronic and thermal Energies -1583.933001 Eh
Sum of electronic and thermal Enthalpies -1583.932057 Eh
Sum of electronic and thermal Free Energies -1584.018836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1851 0.5497 -4.0572 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5100 -163.7826 -174.9716 -0.5461 15.8741 -10.9279

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