GENERAL INFO

Title: 000111825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 7 S 2
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: -2239.78767390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6978 -0.1776 5.5749 7.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3775 -196.8930 -213.8096 0.0741 3.5724 20.9946

JOB |

Energies

Energy Value Units
SCF Done: -2239.78765084 Eh
Zero-point correction 0.331586 Eh
Thermal correction to Energy 0.360918 Eh
Thermal correction to Enthalpy 0.361862 Eh
Thermal correction to Gibbs Free Energy 0.269263 Eh
Sum of electronic and zero-point Energies -2239.456064 Eh
Sum of electronic and thermal Energies -2239.426733 Eh
Sum of electronic and thermal Enthalpies -2239.425788 Eh
Sum of electronic and thermal Free Energies -2239.518388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0868 -1.6166 -5.8191 7.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6188 -191.5701 -215.5115 10.0472 -7.8488 20.0597

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