GENERAL INFO

Title: 000218177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21N2O3PS
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: -1467.05079212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7824 1.5607 2.2606 3.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5596 -114.2514 -118.2768 1.7318 -2.5124 -1.1057

JOB |

Energies

Energy Value Units
SCF Done: -1467.05081938 Eh
Zero-point correction 0.313229 Eh
Thermal correction to Energy 0.332381 Eh
Thermal correction to Enthalpy 0.333326 Eh
Thermal correction to Gibbs Free Energy 0.265492 Eh
Sum of electronic and zero-point Energies -1466.737590 Eh
Sum of electronic and thermal Energies -1466.718438 Eh
Sum of electronic and thermal Enthalpies -1466.717494 Eh
Sum of electronic and thermal Free Energies -1466.785328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7507 -0.5527 -2.7217 3.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4193 -113.9820 -117.3794 -2.4141 0.5984 0.9338

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