GENERAL INFO

Title: 000295739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N3O4PS
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: -1595.09946278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6924 -0.4423 -0.8307 3.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5948 -111.8872 -132.5843 16.6775 -18.6028 2.0712

JOB |

Energies

Energy Value Units
SCF Done: -1595.09937917 Eh
Zero-point correction 0.285912 Eh
Thermal correction to Energy 0.308619 Eh
Thermal correction to Enthalpy 0.309564 Eh
Thermal correction to Gibbs Free Energy 0.230231 Eh
Sum of electronic and zero-point Energies -1594.813467 Eh
Sum of electronic and thermal Energies -1594.790760 Eh
Sum of electronic and thermal Enthalpies -1594.789816 Eh
Sum of electronic and thermal Free Energies -1594.869149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4692 1.3318 -0.8440 3.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7375 -119.1197 -132.2801 18.3446 19.4293 -4.2406

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