GENERAL INFO

Title: 000040105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1377.29328164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9193 0.9373 3.3416 3.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1559 -161.2386 -155.8848 2.6517 -7.6223 -8.0803

JOB |

Energies

Energy Value Units
SCF Done: -1377.29333024 Eh
Zero-point correction 0.436342 Eh
Thermal correction to Energy 0.460028 Eh
Thermal correction to Enthalpy 0.460972 Eh
Thermal correction to Gibbs Free Energy 0.382717 Eh
Sum of electronic and zero-point Energies -1376.856988 Eh
Sum of electronic and thermal Energies -1376.833302 Eh
Sum of electronic and thermal Enthalpies -1376.832358 Eh
Sum of electronic and thermal Free Energies -1376.910613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1043 1.1485 3.2184 3.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4586 -162.9377 -153.7246 -0.5363 -8.8477 -6.9166

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