GENERAL INFO

Title: 000118603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 4 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: -2425.42000313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3889 9.2455 -3.6356 10.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.9892 -221.1969 -221.9264 0.1747 8.0212 5.8261

JOB |

Energies

Energy Value Units
SCF Done: -2425.42000682 Eh
Zero-point correction 0.364089 Eh
Thermal correction to Energy 0.398637 Eh
Thermal correction to Enthalpy 0.399581 Eh
Thermal correction to Gibbs Free Energy 0.293582 Eh
Sum of electronic and zero-point Energies -2425.055918 Eh
Sum of electronic and thermal Energies -2425.021370 Eh
Sum of electronic and thermal Enthalpies -2425.020425 Eh
Sum of electronic and thermal Free Energies -2425.126425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2771 9.4173 3.2791 10.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.9055 -219.7099 -221.3766 -0.5430 8.2852 -5.2173

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