GENERAL INFO

Title: 000021080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1643.90489348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2080 0.2437 1.8976 1.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2809 -151.5018 -153.5790 -0.7366 0.8297 2.2994

JOB |

Energies

Energy Value Units
SCF Done: -1643.90493444 Eh
Zero-point correction 0.412216 Eh
Thermal correction to Energy 0.434150 Eh
Thermal correction to Enthalpy 0.435094 Eh
Thermal correction to Gibbs Free Energy 0.358854 Eh
Sum of electronic and zero-point Energies -1643.492718 Eh
Sum of electronic and thermal Energies -1643.470785 Eh
Sum of electronic and thermal Enthalpies -1643.469841 Eh
Sum of electronic and thermal Free Energies -1643.546080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0393 -0.1395 1.9186 1.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2655 -151.7497 -152.7889 0.4793 0.6747 -2.5043

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