GENERAL INFO

Title: 000266074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O4S2
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: -1904.89639872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -6.1844 0.0217 6.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.1388 -157.2682 -168.1994 0.2373 30.2579 -0.0483

JOB |

Energies

Energy Value Units
SCF Done: -1904.89639090 Eh
Zero-point correction 0.388286 Eh
Thermal correction to Energy 0.417404 Eh
Thermal correction to Enthalpy 0.418348 Eh
Thermal correction to Gibbs Free Energy 0.324667 Eh
Sum of electronic and zero-point Energies -1904.508105 Eh
Sum of electronic and thermal Energies -1904.478987 Eh
Sum of electronic and thermal Enthalpies -1904.478043 Eh
Sum of electronic and thermal Free Energies -1904.571724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.1847 0.0044 6.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.4143 -154.9884 -166.9246 0.0702 -28.3617 0.0018

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