GENERAL INFO

Title: 000284737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20N2O4S3
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: -2681.22864363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0918 -8.7228 -6.0968 10.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2996 -246.8112 -252.6145 -0.3365 0.1074 7.3024

JOB |

Energies

Energy Value Units
SCF Done: -2681.22869677 Eh
Zero-point correction 0.405136 Eh
Thermal correction to Energy 0.440935 Eh
Thermal correction to Enthalpy 0.441879 Eh
Thermal correction to Gibbs Free Energy 0.326436 Eh
Sum of electronic and zero-point Energies -2680.823561 Eh
Sum of electronic and thermal Energies -2680.787762 Eh
Sum of electronic and thermal Enthalpies -2680.786818 Eh
Sum of electronic and thermal Free Energies -2680.902260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0956 -10.1172 -3.3010 10.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2877 -233.8732 -255.4451 -0.2650 0.2137 7.1182

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