GENERAL INFO

Title: 000272572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N3O7S2
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: -2255.84251741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4431 0.8782 -5.0649 7.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2404 -182.8354 -211.8710 -14.0036 -26.8088 0.3796

JOB |

Energies

Energy Value Units
SCF Done: -2255.84261918 Eh
Zero-point correction 0.322076 Eh
Thermal correction to Energy 0.351038 Eh
Thermal correction to Enthalpy 0.351982 Eh
Thermal correction to Gibbs Free Energy 0.262652 Eh
Sum of electronic and zero-point Energies -2255.520543 Eh
Sum of electronic and thermal Energies -2255.491581 Eh
Sum of electronic and thermal Enthalpies -2255.490637 Eh
Sum of electronic and thermal Free Energies -2255.579967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5602 -0.8344 4.9435 7.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6405 -185.1741 -211.0639 15.0412 25.9819 -0.3600

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