GENERAL INFO

Title: 000016406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 2 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1320.22861360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7078 4.2910 -0.7095 14.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5986 -114.5439 -135.3188 -16.7121 0.0357 0.1846

JOB |

Energies

Energy Value Units
SCF Done: -1320.22870491 Eh
Zero-point correction 0.403404 Eh
Thermal correction to Energy 0.426268 Eh
Thermal correction to Enthalpy 0.427212 Eh
Thermal correction to Gibbs Free Energy 0.350277 Eh
Sum of electronic and zero-point Energies -1319.825301 Eh
Sum of electronic and thermal Energies -1319.802437 Eh
Sum of electronic and thermal Enthalpies -1319.801493 Eh
Sum of electronic and thermal Free Energies -1319.878428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3732 2.5425 0.8783 13.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5362 -117.8567 -135.3866 9.5751 1.7203 0.4497

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