GENERAL INFO

Title: 000208265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122174
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: -1795.07708054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9336 4.5297 -0.4291 6.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5177 -162.8366 -171.9329 -18.1972 8.4551 5.7606

JOB |

Energies

Energy Value Units
SCF Done: -1795.07696624 Eh
Zero-point correction 0.423499 Eh
Thermal correction to Energy 0.449356 Eh
Thermal correction to Enthalpy 0.450300 Eh
Thermal correction to Gibbs Free Energy 0.366778 Eh
Sum of electronic and zero-point Energies -1794.653468 Eh
Sum of electronic and thermal Energies -1794.627610 Eh
Sum of electronic and thermal Enthalpies -1794.626666 Eh
Sum of electronic and thermal Free Energies -1794.710188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7959 3.3811 -0.1507 6.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9059 -156.7742 -170.0019 10.2696 6.4029 -1.2220

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