GENERAL INFO

Title: 000246173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O8S2
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: -1898.71580310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 1.6639 0.0025 1.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8930 -144.5739 -150.1207 -0.0107 -29.0333 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -1898.71581817 Eh
Zero-point correction 0.316085 Eh
Thermal correction to Energy 0.342732 Eh
Thermal correction to Enthalpy 0.343676 Eh
Thermal correction to Gibbs Free Energy 0.255468 Eh
Sum of electronic and zero-point Energies -1898.399734 Eh
Sum of electronic and thermal Energies -1898.373086 Eh
Sum of electronic and thermal Enthalpies -1898.372142 Eh
Sum of electronic and thermal Free Energies -1898.460351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -1.6632 0.0031 1.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6467 -145.1919 -141.3617 -0.1336 22.2869 0.0815

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