GENERAL INFO

Title: 000295717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186856
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: -1595.08121255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6171 -3.0501 -6.7366 7.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1543 -114.3802 -135.2246 -5.4009 3.3033 -2.3798

JOB |

Energies

Energy Value Units
SCF Done: -1595.08123570 Eh
Zero-point correction 0.284727 Eh
Thermal correction to Energy 0.307824 Eh
Thermal correction to Enthalpy 0.308768 Eh
Thermal correction to Gibbs Free Energy 0.230501 Eh
Sum of electronic and zero-point Energies -1594.796509 Eh
Sum of electronic and thermal Energies -1594.773411 Eh
Sum of electronic and thermal Enthalpies -1594.772467 Eh
Sum of electronic and thermal Free Energies -1594.850734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3870 2.6102 -7.0019 7.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2083 -114.3910 -136.8782 -5.7704 -2.9241 1.5172

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