GENERAL INFO

Title: 000262387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N4O7S2
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: -2309.91158328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9782 5.4197 -4.8319 8.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6672 -221.2184 -205.5442 -57.0643 0.4400 4.3848

JOB |

Energies

Energy Value Units
SCF Done: -2309.91152194 Eh
Zero-point correction 0.313422 Eh
Thermal correction to Energy 0.344247 Eh
Thermal correction to Enthalpy 0.345191 Eh
Thermal correction to Gibbs Free Energy 0.244254 Eh
Sum of electronic and zero-point Energies -2309.598100 Eh
Sum of electronic and thermal Energies -2309.567275 Eh
Sum of electronic and thermal Enthalpies -2309.566331 Eh
Sum of electronic and thermal Free Energies -2309.667268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8953 -4.0343 4.1858 8.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9313 -257.5055 -204.4576 36.6928 5.9897 0.6895

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