GENERAL INFO

Title: 000170735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 N 2 O 6 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: -2434.61358072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 5.6280 0.0032 5.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.2849 -221.3043 -252.7482 -0.0267 92.4899 0.0294

JOB |

Energies

Energy Value Units
SCF Done: -2434.61353604 Eh
Zero-point correction 0.435864 Eh
Thermal correction to Energy 0.470715 Eh
Thermal correction to Enthalpy 0.471659 Eh
Thermal correction to Gibbs Free Energy 0.363653 Eh
Sum of electronic and zero-point Energies -2434.177672 Eh
Sum of electronic and thermal Energies -2434.142821 Eh
Sum of electronic and thermal Enthalpies -2434.141877 Eh
Sum of electronic and thermal Free Energies -2434.249883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 5.6280 -0.0028 5.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1987 -224.5624 -242.8384 0.0705 90.9545 0.0052

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