GENERAL INFO

Title: 000246507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO8S2
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: -2036.06511563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9896 2.5359 -0.5466 3.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5732 -199.0574 -170.4236 3.0401 10.7091 -13.0576

JOB |

Energies

Energy Value Units
SCF Done: -2036.06493647 Eh
Zero-point correction 0.372568 Eh
Thermal correction to Energy 0.402982 Eh
Thermal correction to Enthalpy 0.403926 Eh
Thermal correction to Gibbs Free Energy 0.307303 Eh
Sum of electronic and zero-point Energies -2035.692369 Eh
Sum of electronic and thermal Energies -2035.661955 Eh
Sum of electronic and thermal Enthalpies -2035.661011 Eh
Sum of electronic and thermal Free Energies -2035.757634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6877 1.7812 -0.5382 3.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0802 -195.8057 -171.7199 -12.1943 5.9778 -16.1915

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