GENERAL INFO

Title: 000106264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 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: -2545.69070628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6856 -4.8509 -3.8307 6.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4579 -239.2081 -243.7240 -0.8313 18.6301 -19.8439

JOB |

Energies

Energy Value Units
SCF Done: -2545.69068278 Eh
Zero-point correction 0.414512 Eh
Thermal correction to Energy 0.448887 Eh
Thermal correction to Enthalpy 0.449831 Eh
Thermal correction to Gibbs Free Energy 0.343946 Eh
Sum of electronic and zero-point Energies -2545.276171 Eh
Sum of electronic and thermal Energies -2545.241796 Eh
Sum of electronic and thermal Enthalpies -2545.240852 Eh
Sum of electronic and thermal Free Energies -2545.346736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7065 -4.2851 -4.4506 6.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3960 -232.3259 -247.8625 -5.0744 18.3747 -17.9086

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