GENERAL INFO

Title: 000239919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O8S4
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: -3077.62119537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -1.3202 0.0012 1.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.4224 -160.3283 -226.6127 -0.0846 -16.1965 -0.0137

JOB |

Energies

Energy Value Units
SCF Done: -3077.62119861 Eh
Zero-point correction 0.419692 Eh
Thermal correction to Energy 0.456388 Eh
Thermal correction to Enthalpy 0.457332 Eh
Thermal correction to Gibbs Free Energy 0.342671 Eh
Sum of electronic and zero-point Energies -3077.201506 Eh
Sum of electronic and thermal Energies -3077.164810 Eh
Sum of electronic and thermal Enthalpies -3077.163866 Eh
Sum of electronic and thermal Free Energies -3077.278528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -1.3199 0.0013 1.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.8590 -161.0410 -233.1800 0.3653 -24.7403 0.0768

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