GENERAL INFO

Title: 000121237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1642.69496359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8511 0.0509 5.1300 5.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1172 -138.5552 -167.1760 -3.5762 7.9579 4.5567

JOB |

Energies

Energy Value Units
SCF Done: -1642.69503885 Eh
Zero-point correction 0.384681 Eh
Thermal correction to Energy 0.408988 Eh
Thermal correction to Enthalpy 0.409932 Eh
Thermal correction to Gibbs Free Energy 0.326247 Eh
Sum of electronic and zero-point Energies -1642.310358 Eh
Sum of electronic and thermal Energies -1642.286051 Eh
Sum of electronic and thermal Enthalpies -1642.285107 Eh
Sum of electronic and thermal Free Energies -1642.368792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6179 3.3026 -3.4623 5.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8169 -146.5120 -155.4791 -5.2525 10.4439 11.2537

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