GENERAL INFO

Title: 000247154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N2O8S2
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: -2132.99837103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4702 6.5579 -0.0637 6.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2160 -196.4054 -187.1358 2.2828 -9.0462 -0.5889

JOB |

Energies

Energy Value Units
SCF Done: -2132.99861269 Eh
Zero-point correction 0.461590 Eh
Thermal correction to Energy 0.494895 Eh
Thermal correction to Enthalpy 0.495839 Eh
Thermal correction to Gibbs Free Energy 0.399013 Eh
Sum of electronic and zero-point Energies -2132.537023 Eh
Sum of electronic and thermal Energies -2132.503718 Eh
Sum of electronic and thermal Enthalpies -2132.502774 Eh
Sum of electronic and thermal Free Energies -2132.599600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8237 -6.6693 0.0361 6.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4866 -192.9107 -187.5159 1.6059 9.0541 -0.1180

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