GENERAL INFO

Title: 000285087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H14NO3PS
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: -1217.87231947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6588 -0.8390 -3.7370 5.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9134 -83.1406 -82.8598 7.5955 -9.1346 1.3802

JOB |

Energies

Energy Value Units
SCF Done: -1217.87221720 Eh
Zero-point correction 0.198653 Eh
Thermal correction to Energy 0.213881 Eh
Thermal correction to Enthalpy 0.214826 Eh
Thermal correction to Gibbs Free Energy 0.154677 Eh
Sum of electronic and zero-point Energies -1217.673564 Eh
Sum of electronic and thermal Energies -1217.658336 Eh
Sum of electronic and thermal Enthalpies -1217.657392 Eh
Sum of electronic and thermal Free Energies -1217.717541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9750 -3.4992 0.1118 5.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5133 -80.5799 -83.8477 -7.5993 -9.3415 -0.8797

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