GENERAL INFO

Title: 000113895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 4 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: -2014.66282848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4025 -1.2314 -0.5133 11.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6725 -176.9092 -176.8983 -9.8730 0.9911 -5.1689

JOB |

Energies

Energy Value Units
SCF Done: -2014.66279906 Eh
Zero-point correction 0.326249 Eh
Thermal correction to Energy 0.351855 Eh
Thermal correction to Enthalpy 0.352799 Eh
Thermal correction to Gibbs Free Energy 0.265777 Eh
Sum of electronic and zero-point Energies -2014.336550 Eh
Sum of electronic and thermal Energies -2014.310944 Eh
Sum of electronic and thermal Enthalpies -2014.310000 Eh
Sum of electronic and thermal Free Energies -2014.397022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3561 1.6854 0.0225 11.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4783 -177.6186 -176.6842 8.5681 -2.9272 -4.5953

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