GENERAL INFO

Title: 000258323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161140
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: -1903.69936969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0144 -5.1138 0.0003 5.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2841 -168.1029 -185.4826 0.1276 40.4216 0.0999

JOB |

Energies

Energy Value Units
SCF Done: -1903.69940549 Eh
Zero-point correction 0.369762 Eh
Thermal correction to Energy 0.396279 Eh
Thermal correction to Enthalpy 0.397223 Eh
Thermal correction to Gibbs Free Energy 0.310628 Eh
Sum of electronic and zero-point Energies -1903.329643 Eh
Sum of electronic and thermal Energies -1903.303127 Eh
Sum of electronic and thermal Enthalpies -1903.302182 Eh
Sum of electronic and thermal Free Energies -1903.388778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0033 -5.1137 5.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1249 -187.6410 -167.2654 -38.6920 0.0310 0.0225

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