GENERAL INFO

Title: 000210434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1473.46845942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0337 4.1221 1.9801 4.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7748 -166.7092 -159.8906 -25.3168 -5.1341 1.3359

JOB |

Energies

Energy Value Units
SCF Done: -1473.46841408 Eh
Zero-point correction 0.448599 Eh
Thermal correction to Energy 0.473982 Eh
Thermal correction to Enthalpy 0.474926 Eh
Thermal correction to Gibbs Free Energy 0.389554 Eh
Sum of electronic and zero-point Energies -1473.019815 Eh
Sum of electronic and thermal Energies -1472.994432 Eh
Sum of electronic and thermal Enthalpies -1472.993488 Eh
Sum of electronic and thermal Free Energies -1473.078860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5058 -1.8752 -4.0244 4.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6649 -159.7207 -159.4039 16.0874 18.4409 1.5481

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