GENERAL INFO

Title: 000259048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O4S2
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: -1903.71733955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9695 -194.3795 -165.3310 45.8977 5.3357 -3.1003

JOB |

Energies

Energy Value Units
SCF Done: -1903.71731986 Eh
Zero-point correction 0.370119 Eh
Thermal correction to Energy 0.396690 Eh
Thermal correction to Enthalpy 0.397634 Eh
Thermal correction to Gibbs Free Energy 0.310556 Eh
Sum of electronic and zero-point Energies -1903.347200 Eh
Sum of electronic and thermal Energies -1903.320630 Eh
Sum of electronic and thermal Enthalpies -1903.319685 Eh
Sum of electronic and thermal Free Energies -1903.406763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1878 -191.4806 -165.0128 -48.0609 -3.9947 -1.0636

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