GENERAL INFO

Title: 000078038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 S 1
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: -1244.71550625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0535 -1.2662 -0.9371 1.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9634 -133.9789 -139.2992 -3.6649 0.5355 3.1642

JOB |

Energies

Energy Value Units
SCF Done: -1244.71548561 Eh
Zero-point correction 0.384439 Eh
Thermal correction to Energy 0.405874 Eh
Thermal correction to Enthalpy 0.406819 Eh
Thermal correction to Gibbs Free Energy 0.334478 Eh
Sum of electronic and zero-point Energies -1244.331047 Eh
Sum of electronic and thermal Energies -1244.309611 Eh
Sum of electronic and thermal Enthalpies -1244.308667 Eh
Sum of electronic and thermal Free Energies -1244.381008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4141 -0.9042 0.8826 1.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8212 -131.2039 -139.3197 4.1841 1.7326 -2.6035

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