GENERAL INFO

Title: 000002141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 N 2 O 3 P 1 S 1
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: -1273.16809334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7154 -2.3272 3.0518 4.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4013 -91.3411 -88.5951 0.1383 -1.4502 -1.2756

JOB |

Energies

Energy Value Units
SCF Done: -1273.16810473 Eh
Zero-point correction 0.214642 Eh
Thermal correction to Energy 0.231884 Eh
Thermal correction to Enthalpy 0.232828 Eh
Thermal correction to Gibbs Free Energy 0.167009 Eh
Sum of electronic and zero-point Energies -1272.953462 Eh
Sum of electronic and thermal Energies -1272.936221 Eh
Sum of electronic and thermal Enthalpies -1272.935277 Eh
Sum of electronic and thermal Free Energies -1273.001095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9840 -2.4889 2.7455 4.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8356 -88.6043 -90.4110 -2.2933 1.4331 -2.1682

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