GENERAL INFO

Title: 000092400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 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: -2002.22724836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2305 -1.6043 -3.5437 6.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5472 -168.3186 -187.8063 12.6717 1.6492 -3.9953

JOB |

Energies

Energy Value Units
SCF Done: -2002.22709690 Eh
Zero-point correction 0.403303 Eh
Thermal correction to Energy 0.431836 Eh
Thermal correction to Enthalpy 0.432780 Eh
Thermal correction to Gibbs Free Energy 0.338242 Eh
Sum of electronic and zero-point Energies -2001.823794 Eh
Sum of electronic and thermal Energies -2001.795261 Eh
Sum of electronic and thermal Enthalpies -2001.794317 Eh
Sum of electronic and thermal Free Energies -2001.888855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8340 2.4508 3.6230 6.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2988 -171.5270 -186.8257 -11.5406 0.6482 -4.7281

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