GENERAL INFO

Title: 000106057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 3 O 8 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: -2409.47452396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1284 -2.3296 -2.5703 3.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6344 -227.1160 -225.5048 34.3828 12.0555 -14.2077

JOB |

Energies

Energy Value Units
SCF Done: -2409.47450922 Eh
Zero-point correction 0.380513 Eh
Thermal correction to Energy 0.413924 Eh
Thermal correction to Enthalpy 0.414868 Eh
Thermal correction to Gibbs Free Energy 0.314058 Eh
Sum of electronic and zero-point Energies -2409.093996 Eh
Sum of electronic and thermal Energies -2409.060586 Eh
Sum of electronic and thermal Enthalpies -2409.059641 Eh
Sum of electronic and thermal Free Energies -2409.160451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0500 2.4536 -2.4556 3.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6068 -224.4713 -224.8909 37.0276 -9.4562 14.9103

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