GENERAL INFO

Title: 000228118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142629
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: -1904.90379756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0568 -8.7771 0.3257 8.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5755 -174.4256 -177.6858 -0.3586 -19.2394 0.2534

JOB |

Energies

Energy Value Units
SCF Done: -1904.90371467 Eh
Zero-point correction 0.387476 Eh
Thermal correction to Energy 0.415681 Eh
Thermal correction to Enthalpy 0.416625 Eh
Thermal correction to Gibbs Free Energy 0.323898 Eh
Sum of electronic and zero-point Energies -1904.516239 Eh
Sum of electronic and thermal Energies -1904.488034 Eh
Sum of electronic and thermal Enthalpies -1904.487090 Eh
Sum of electronic and thermal Free Energies -1904.579816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 8.7823 -0.0993 8.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0926 -170.3387 -175.1626 -0.3429 21.8992 0.1446

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