GENERAL INFO

Title: 000126374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1451.26587183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4948 1.3934 -2.5110 2.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3213 -140.1580 -155.5879 2.6602 -0.6555 3.3670

JOB |

Energies

Energy Value Units
SCF Done: -1451.26585351 Eh
Zero-point correction 0.420505 Eh
Thermal correction to Energy 0.443985 Eh
Thermal correction to Enthalpy 0.444930 Eh
Thermal correction to Gibbs Free Energy 0.366131 Eh
Sum of electronic and zero-point Energies -1450.845349 Eh
Sum of electronic and thermal Energies -1450.821868 Eh
Sum of electronic and thermal Enthalpies -1450.820924 Eh
Sum of electronic and thermal Free Energies -1450.899723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4326 1.2694 -2.5873 2.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3091 -139.8760 -156.1373 2.3567 -1.2983 2.7685

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