GENERAL INFO

Title: 000262028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H10N3O2PS
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: -1173.64349657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9463 -2.5973 2.3928 5.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9446 -62.5072 -85.1321 -5.0366 -6.0479 -0.4634

JOB |

Energies

Energy Value Units
SCF Done: -1173.64347832 Eh
Zero-point correction 0.150244 Eh
Thermal correction to Energy 0.164276 Eh
Thermal correction to Enthalpy 0.165220 Eh
Thermal correction to Gibbs Free Energy 0.108053 Eh
Sum of electronic and zero-point Energies -1173.493234 Eh
Sum of electronic and thermal Energies -1173.479203 Eh
Sum of electronic and thermal Enthalpies -1173.478258 Eh
Sum of electronic and thermal Free Energies -1173.535425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6364 1.4418 -2.1134 5.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7103 -64.3171 -85.1891 -0.4554 5.0922 1.9122

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