GENERAL INFO

Title: 000072203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 3 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: -2806.28579908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6869 0.0195 -6.7598 15.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7555 -189.3058 -237.2186 -24.3331 -14.4786 -11.6351

JOB |

Energies

Energy Value Units
SCF Done: -2806.28562188 Eh
Zero-point correction 0.368945 Eh
Thermal correction to Energy 0.403964 Eh
Thermal correction to Enthalpy 0.404908 Eh
Thermal correction to Gibbs Free Energy 0.303236 Eh
Sum of electronic and zero-point Energies -2805.916676 Eh
Sum of electronic and thermal Energies -2805.881658 Eh
Sum of electronic and thermal Enthalpies -2805.880713 Eh
Sum of electronic and thermal Free Energies -2805.982386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3468 1.7531 -4.9140 15.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.5646 -186.9514 -239.9456 -16.6662 20.5844 15.2654

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