GENERAL INFO

Title: 000003290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2054
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: -1244.72161470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0650 -0.4647 0.5703 2.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7931 -128.5021 -143.4546 -1.5632 -0.0073 -2.7086

JOB |

Energies

Energy Value Units
SCF Done: -1244.72158832 Eh
Zero-point correction 0.384570 Eh
Thermal correction to Energy 0.405517 Eh
Thermal correction to Enthalpy 0.406461 Eh
Thermal correction to Gibbs Free Energy 0.334871 Eh
Sum of electronic and zero-point Energies -1244.337018 Eh
Sum of electronic and thermal Energies -1244.316071 Eh
Sum of electronic and thermal Enthalpies -1244.315127 Eh
Sum of electronic and thermal Free Energies -1244.386718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0624 -0.5744 -0.4744 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9317 -128.2214 -143.7095 1.7647 -0.2026 1.2337

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