GENERAL INFO

Title: 000105869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 2 O 8 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: -2434.02394286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 0.0296 9.8216 9.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5248 -275.5534 -242.9779 -0.3720 -0.0116 0.1102

JOB |

Energies

Energy Value Units
SCF Done: -2434.02350687 Eh
Zero-point correction 0.448929 Eh
Thermal correction to Energy 0.479357 Eh
Thermal correction to Enthalpy 0.480301 Eh
Thermal correction to Gibbs Free Energy 0.386120 Eh
Sum of electronic and zero-point Energies -2433.574578 Eh
Sum of electronic and thermal Energies -2433.544150 Eh
Sum of electronic and thermal Enthalpies -2433.543206 Eh
Sum of electronic and thermal Free Energies -2433.637387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -0.1007 9.8202 9.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8983 -268.1862 -228.7744 -27.0901 -0.2662 -0.4069

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