GENERAL INFO

Title: 000072559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 4 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: -2057.46314459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.0048 2.3343 2.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6529 -184.3201 -190.4955 -5.5141 -0.0152 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -2057.46314868 Eh
Zero-point correction 0.422939 Eh
Thermal correction to Energy 0.451401 Eh
Thermal correction to Enthalpy 0.452346 Eh
Thermal correction to Gibbs Free Energy 0.360101 Eh
Sum of electronic and zero-point Energies -2057.040210 Eh
Sum of electronic and thermal Energies -2057.011747 Eh
Sum of electronic and thermal Enthalpies -2057.010803 Eh
Sum of electronic and thermal Free Energies -2057.103048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 2.3345 0.0001 2.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9643 -189.9064 -184.0117 -0.0049 5.6358 -0.0038

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