GENERAL INFO

Title: 000211657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2O6S4
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: -2853.95436469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3255 4.9136 7.4614 9.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5599 -212.8950 -222.0059 24.5864 -7.0812 -9.3934

JOB |

Energies

Energy Value Units
SCF Done: -2853.95444333 Eh
Zero-point correction 0.451377 Eh
Thermal correction to Energy 0.485900 Eh
Thermal correction to Enthalpy 0.486844 Eh
Thermal correction to Gibbs Free Energy 0.378303 Eh
Sum of electronic and zero-point Energies -2853.503066 Eh
Sum of electronic and thermal Energies -2853.468543 Eh
Sum of electronic and thermal Enthalpies -2853.467599 Eh
Sum of electronic and thermal Free Energies -2853.576140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8205 -8.2236 -3.7791 9.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5123 -223.3016 -209.7842 -14.7088 20.3252 -7.4978

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