GENERAL INFO

Title: 000076470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 N 2 S 4
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: -2407.82617575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0524 -0.5145 -1.5855 1.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3279 -202.7348 -180.6905 4.4609 -3.3710 6.4968

JOB |

Energies

Energy Value Units
SCF Done: -2407.82609371 Eh
Zero-point correction 0.512818 Eh
Thermal correction to Energy 0.546011 Eh
Thermal correction to Enthalpy 0.546955 Eh
Thermal correction to Gibbs Free Energy 0.444085 Eh
Sum of electronic and zero-point Energies -2407.313276 Eh
Sum of electronic and thermal Energies -2407.280083 Eh
Sum of electronic and thermal Enthalpies -2407.279139 Eh
Sum of electronic and thermal Free Energies -2407.382008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0649 1.6679 -0.0285 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3291 -176.9658 -202.3573 -0.0995 11.9605 0.1429

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