GENERAL INFO

Title: 000088658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 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: -1312.42012051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8923 3.1516 1.6235 3.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9941 -97.5753 -94.3737 4.4671 -8.9040 3.8301

JOB |

Energies

Energy Value Units
SCF Done: -1312.42013892 Eh
Zero-point correction 0.242665 Eh
Thermal correction to Energy 0.261241 Eh
Thermal correction to Enthalpy 0.262186 Eh
Thermal correction to Gibbs Free Energy 0.193215 Eh
Sum of electronic and zero-point Energies -1312.177474 Eh
Sum of electronic and thermal Energies -1312.158898 Eh
Sum of electronic and thermal Enthalpies -1312.157953 Eh
Sum of electronic and thermal Free Energies -1312.226924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0519 -1.4411 3.1905 3.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9072 -93.3411 -97.1062 7.3765 6.0060 -4.3637

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