GENERAL INFO

Title: 000023644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 1 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1626.04464871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4607 -1.5022 -1.6444 17.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2988 -123.6305 -135.5119 -2.2149 5.6259 0.8473

JOB |

Energies

Energy Value Units
SCF Done: -1626.04464338 Eh
Zero-point correction 0.404302 Eh
Thermal correction to Energy 0.427218 Eh
Thermal correction to Enthalpy 0.428162 Eh
Thermal correction to Gibbs Free Energy 0.351564 Eh
Sum of electronic and zero-point Energies -1625.640341 Eh
Sum of electronic and thermal Energies -1625.617425 Eh
Sum of electronic and thermal Enthalpies -1625.616481 Eh
Sum of electronic and thermal Free Energies -1625.693080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.8476 -1.7906 -1.4872 17.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2030 -123.7082 -135.5916 -0.6785 4.9112 1.1541

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