GENERAL INFO

Title: 000217087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N2O3PS3
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: -2261.78047723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3424 2.4938 -0.1417 3.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5648 -134.2649 -153.3508 1.1767 3.9233 -2.2657

JOB |

Energies

Energy Value Units
SCF Done: -2261.78032309 Eh
Zero-point correction 0.287524 Eh
Thermal correction to Energy 0.310811 Eh
Thermal correction to Enthalpy 0.311755 Eh
Thermal correction to Gibbs Free Energy 0.231684 Eh
Sum of electronic and zero-point Energies -2261.492799 Eh
Sum of electronic and thermal Energies -2261.469512 Eh
Sum of electronic and thermal Enthalpies -2261.468568 Eh
Sum of electronic and thermal Free Energies -2261.548639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3132 2.4501 -0.6156 3.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4009 -134.2551 -154.0235 -0.2612 3.3553 -1.7947

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