GENERAL INFO

Title: 000105910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 6 S 1
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: -1917.66226133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0369 1.4404 -1.8291 11.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7965 -184.8130 -207.5515 7.5053 16.2906 -0.5692

JOB |

Energies

Energy Value Units
SCF Done: -1917.66223825 Eh
Zero-point correction 0.405338 Eh
Thermal correction to Energy 0.438699 Eh
Thermal correction to Enthalpy 0.439644 Eh
Thermal correction to Gibbs Free Energy 0.334595 Eh
Sum of electronic and zero-point Energies -1917.256901 Eh
Sum of electronic and thermal Energies -1917.223539 Eh
Sum of electronic and thermal Enthalpies -1917.222595 Eh
Sum of electronic and thermal Free Energies -1917.327643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1019 -1.4275 1.3924 11.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1121 -184.7676 -206.2651 -8.6920 -17.1966 -0.7434

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