GENERAL INFO

Title: 000124847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 1 S 2
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: -1795.10127601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3020 -3.4510 -2.4307 4.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1116 -159.7055 -173.0730 10.8705 5.1917 4.8588

JOB |

Energies

Energy Value Units
SCF Done: -1795.10122955 Eh
Zero-point correction 0.426740 Eh
Thermal correction to Energy 0.451724 Eh
Thermal correction to Enthalpy 0.452668 Eh
Thermal correction to Gibbs Free Energy 0.369674 Eh
Sum of electronic and zero-point Energies -1794.674489 Eh
Sum of electronic and thermal Energies -1794.649506 Eh
Sum of electronic and thermal Enthalpies -1794.648562 Eh
Sum of electronic and thermal Free Energies -1794.731556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6950 3.4036 2.2482 4.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3040 -163.1096 -173.6099 -11.4256 -5.1963 3.1105

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