GENERAL INFO

Title: 000165566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 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: -1394.91714357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7070 -3.7810 -2.3766 4.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6348 -162.0780 -152.2168 9.6289 -2.3283 -11.2568

JOB |

Energies

Energy Value Units
SCF Done: -1394.91721728 Eh
Zero-point correction 0.390797 Eh
Thermal correction to Energy 0.415184 Eh
Thermal correction to Enthalpy 0.416129 Eh
Thermal correction to Gibbs Free Energy 0.335084 Eh
Sum of electronic and zero-point Energies -1394.526421 Eh
Sum of electronic and thermal Energies -1394.502033 Eh
Sum of electronic and thermal Enthalpies -1394.501089 Eh
Sum of electronic and thermal Free Energies -1394.582134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0559 -3.8302 -2.4017 4.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5526 -157.0581 -151.8204 15.7105 -0.6384 -11.6056

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