GENERAL INFO

Title: 000215960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O4S2
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: -1981.39623533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8901 6.2363 2.9624 8.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8088 -167.1881 -184.6155 -10.0993 -14.1130 2.7717

JOB |

Energies

Energy Value Units
SCF Done: -1981.39608013 Eh
Zero-point correction 0.410682 Eh
Thermal correction to Energy 0.439101 Eh
Thermal correction to Enthalpy 0.440046 Eh
Thermal correction to Gibbs Free Energy 0.350830 Eh
Sum of electronic and zero-point Energies -1980.985398 Eh
Sum of electronic and thermal Energies -1980.956979 Eh
Sum of electronic and thermal Enthalpies -1980.956034 Eh
Sum of electronic and thermal Free Energies -1981.045250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0894 -3.2237 7.7457 8.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5352 -187.6686 -171.1084 5.2675 0.5166 2.3734

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