GENERAL INFO

Title: 000052910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 N 4 O 9 S 3
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: -2935.28248003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3446 -2.0347 -0.8308 6.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7576 -233.1056 -246.8772 48.0024 2.4701 24.9110

JOB |

Energies

Energy Value Units
SCF Done: -2935.28245284 Eh
Zero-point correction 0.354001 Eh
Thermal correction to Energy 0.390386 Eh
Thermal correction to Enthalpy 0.391330 Eh
Thermal correction to Gibbs Free Energy 0.282135 Eh
Sum of electronic and zero-point Energies -2934.928452 Eh
Sum of electronic and thermal Energies -2934.892067 Eh
Sum of electronic and thermal Enthalpies -2934.891123 Eh
Sum of electronic and thermal Free Energies -2935.000318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3119 2.1608 -0.7554 6.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8613 -229.3878 -249.3696 47.5313 -0.0004 -24.3953

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