GENERAL INFO

Title: 000281449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N4O6S
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: -1877.19842009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4189 -1.9082 4.3496 9.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8313 -173.7909 -205.7593 30.6518 11.6663 -3.9699

JOB |

Energies

Energy Value Units
SCF Done: -1877.19836048 Eh
Zero-point correction 0.358938 Eh
Thermal correction to Energy 0.388608 Eh
Thermal correction to Enthalpy 0.389552 Eh
Thermal correction to Gibbs Free Energy 0.294299 Eh
Sum of electronic and zero-point Energies -1876.839423 Eh
Sum of electronic and thermal Energies -1876.809753 Eh
Sum of electronic and thermal Enthalpies -1876.808809 Eh
Sum of electronic and thermal Free Energies -1876.904061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9252 1.9865 -5.1645 9.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6688 -173.5375 -203.3712 -30.5928 -10.7256 -0.5918

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