GENERAL INFO

Title: 000026560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1418.63353072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6282 -3.8742 3.0196 13.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1461 -127.2249 -145.0886 8.2838 -3.2924 3.9475

JOB |

Energies

Energy Value Units
SCF Done: -1418.63339745 Eh
Zero-point correction 0.446519 Eh
Thermal correction to Energy 0.471539 Eh
Thermal correction to Enthalpy 0.472483 Eh
Thermal correction to Gibbs Free Energy 0.390093 Eh
Sum of electronic and zero-point Energies -1418.186879 Eh
Sum of electronic and thermal Energies -1418.161859 Eh
Sum of electronic and thermal Enthalpies -1418.160914 Eh
Sum of electronic and thermal Free Energies -1418.243304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3162 -4.9597 -4.1336 12.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2138 -124.6264 -144.0175 -14.6585 -10.1769 -1.9451

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