GENERAL INFO

Title: 000003089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 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: -1848.09720380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5338 -1.8479 3.8376 6.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5444 -162.9064 -180.0163 -2.7866 29.7217 9.0730

JOB |

Energies

Energy Value Units
SCF Done: -1848.09716268 Eh
Zero-point correction 0.405984 Eh
Thermal correction to Energy 0.433713 Eh
Thermal correction to Enthalpy 0.434657 Eh
Thermal correction to Gibbs Free Energy 0.346867 Eh
Sum of electronic and zero-point Energies -1847.691179 Eh
Sum of electronic and thermal Energies -1847.663449 Eh
Sum of electronic and thermal Enthalpies -1847.662505 Eh
Sum of electronic and thermal Free Energies -1847.750296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5107 1.9471 3.8158 6.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3448 -162.4857 -179.9598 -2.2940 -29.1480 -10.1876

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