GENERAL INFO

Title: 000172988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1909.37353663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3334 -0.5519 -1.2301 2.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2745 -185.4488 -177.5377 -18.6471 10.7460 4.3373

JOB |

Energies

Energy Value Units
SCF Done: -1909.37350655 Eh
Zero-point correction 0.443745 Eh
Thermal correction to Energy 0.469944 Eh
Thermal correction to Enthalpy 0.470889 Eh
Thermal correction to Gibbs Free Energy 0.386194 Eh
Sum of electronic and zero-point Energies -1908.929762 Eh
Sum of electronic and thermal Energies -1908.903562 Eh
Sum of electronic and thermal Enthalpies -1908.902618 Eh
Sum of electronic and thermal Free Energies -1908.987313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3146 0.5172 1.2803 2.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5253 -184.6524 -176.8449 18.3739 -9.2340 3.1878

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