GENERAL INFO

Title: 000216845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25N2O8PS2
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: -2280.86442806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7577 0.3391 1.9039 2.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7318 -165.5713 -153.3878 28.2123 -1.8122 5.9889

JOB |

Energies

Energy Value Units
SCF Done: -2280.86433261 Eh
Zero-point correction 0.380317 Eh
Thermal correction to Energy 0.409658 Eh
Thermal correction to Enthalpy 0.410602 Eh
Thermal correction to Gibbs Free Energy 0.320161 Eh
Sum of electronic and zero-point Energies -2280.484016 Eh
Sum of electronic and thermal Energies -2280.454674 Eh
Sum of electronic and thermal Enthalpies -2280.453730 Eh
Sum of electronic and thermal Free Energies -2280.544171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6708 -0.3773 -1.9302 2.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7119 -156.3410 -151.4368 -6.4244 0.8879 5.2254

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