GENERAL INFO

Title: 000235632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137172
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: -1903.71957033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1272 0.1228 -0.0009 0.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2743 -206.8605 -161.4975 47.3789 -0.0266 0.0548

JOB |

Energies

Energy Value Units
SCF Done: -1903.71956769 Eh
Zero-point correction 0.369301 Eh
Thermal correction to Energy 0.394785 Eh
Thermal correction to Enthalpy 0.395729 Eh
Thermal correction to Gibbs Free Energy 0.310968 Eh
Sum of electronic and zero-point Energies -1903.350267 Eh
Sum of electronic and thermal Energies -1903.324783 Eh
Sum of electronic and thermal Enthalpies -1903.323839 Eh
Sum of electronic and thermal Free Energies -1903.408600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1270 0.1230 -0.0008 0.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1241 -207.0089 -161.4976 47.2318 0.0041 0.0027

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