GENERAL INFO

Title: 000123692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -1190.65076300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5271 -0.2100 0.7050 0.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6903 -135.4710 -128.3207 -1.3323 1.3035 2.6024

JOB |

Energies

Energy Value Units
SCF Done: -1190.65073486 Eh
Zero-point correction 0.395974 Eh
Thermal correction to Energy 0.414682 Eh
Thermal correction to Enthalpy 0.415627 Eh
Thermal correction to Gibbs Free Energy 0.348897 Eh
Sum of electronic and zero-point Energies -1190.254760 Eh
Sum of electronic and thermal Energies -1190.236052 Eh
Sum of electronic and thermal Enthalpies -1190.235108 Eh
Sum of electronic and thermal Free Energies -1190.301838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5359 0.1253 0.7188 0.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9762 -134.8995 -128.5706 -1.7451 -1.6204 -2.8983

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