GENERAL INFO

Title: 000195101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 S 2
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: -1452.41995791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1540 0.5747 -2.5924 2.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2255 -116.6266 -124.5140 2.2325 -0.9157 -2.4893

JOB |

Energies

Energy Value Units
SCF Done: -1452.41995341 Eh
Zero-point correction 0.355275 Eh
Thermal correction to Energy 0.375679 Eh
Thermal correction to Enthalpy 0.376623 Eh
Thermal correction to Gibbs Free Energy 0.308456 Eh
Sum of electronic and zero-point Energies -1452.064679 Eh
Sum of electronic and thermal Energies -1452.044274 Eh
Sum of electronic and thermal Enthalpies -1452.043330 Eh
Sum of electronic and thermal Free Energies -1452.111497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1909 -0.6908 -2.5464 2.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4741 -116.3695 -124.4909 2.0273 -0.0773 2.3873

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