GENERAL INFO

Title: 000176004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 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: -1779.17065219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2471 6.3926 2.3070 6.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2630 -169.3419 -176.7411 1.3539 -10.8740 -11.6143

JOB |

Energies

Energy Value Units
SCF Done: -1779.17065148 Eh
Zero-point correction 0.434604 Eh
Thermal correction to Energy 0.461420 Eh
Thermal correction to Enthalpy 0.462364 Eh
Thermal correction to Gibbs Free Energy 0.375717 Eh
Sum of electronic and zero-point Energies -1778.736048 Eh
Sum of electronic and thermal Energies -1778.709231 Eh
Sum of electronic and thermal Enthalpies -1778.708287 Eh
Sum of electronic and thermal Free Energies -1778.794935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4925 -5.5489 1.8026 6.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9180 -167.3698 -173.5604 -0.8711 14.5715 3.2847

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