GENERAL INFO

Title: 000191263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N5O5S2
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: -2256.81427570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3387 -2.7810 3.2346 4.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5498 -195.1225 -215.8132 -21.2558 -21.3798 2.2401

JOB |

Energies

Energy Value Units
SCF Done: -2256.81411547 Eh
Zero-point correction 0.400983 Eh
Thermal correction to Energy 0.431328 Eh
Thermal correction to Enthalpy 0.432272 Eh
Thermal correction to Gibbs Free Energy 0.333697 Eh
Sum of electronic and zero-point Energies -2256.413132 Eh
Sum of electronic and thermal Energies -2256.382787 Eh
Sum of electronic and thermal Enthalpies -2256.381843 Eh
Sum of electronic and thermal Free Energies -2256.480418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1894 2.3170 3.6341 4.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6700 -210.9337 -198.7386 -26.1474 15.1885 -6.9927

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