GENERAL INFO

Title: 000207724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 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: -1255.96369733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3209 -0.7433 5.1973 5.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2677 -82.5647 -98.9007 -1.7748 -3.4320 1.1494

JOB |

Energies

Energy Value Units
SCF Done: -1255.96363614 Eh
Zero-point correction 0.202941 Eh
Thermal correction to Energy 0.220020 Eh
Thermal correction to Enthalpy 0.220964 Eh
Thermal correction to Gibbs Free Energy 0.155296 Eh
Sum of electronic and zero-point Energies -1255.760695 Eh
Sum of electronic and thermal Energies -1255.743617 Eh
Sum of electronic and thermal Enthalpies -1255.742672 Eh
Sum of electronic and thermal Free Energies -1255.808340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2743 -3.1140 -4.2412 5.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2709 -86.8261 -95.6665 1.3377 -2.2962 -7.7447

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