GENERAL INFO

Title: 000053025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 7 O 8 S 4
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: -3232.91940232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8344 -0.4445 -0.8735 2.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0627 -219.8409 -267.1711 -17.4461 -31.7378 -20.4459

JOB |

Energies

Energy Value Units
SCF Done: -3232.91925997 Eh
Zero-point correction 0.352674 Eh
Thermal correction to Energy 0.389653 Eh
Thermal correction to Enthalpy 0.390597 Eh
Thermal correction to Gibbs Free Energy 0.276246 Eh
Sum of electronic and zero-point Energies -3232.566586 Eh
Sum of electronic and thermal Energies -3232.529607 Eh
Sum of electronic and thermal Enthalpies -3232.528663 Eh
Sum of electronic and thermal Free Energies -3232.643014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8024 0.9183 -0.4831 2.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5511 -252.3675 -237.0173 -27.2643 19.5810 31.1164

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