GENERAL INFO

Title: 000167833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 1 O 5 P 1 S 2
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: -2077.83570222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2641 1.1580 1.6378 4.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0641 -156.9743 -155.9824 -1.9742 -9.9445 -10.0444

JOB |

Energies

Energy Value Units
SCF Done: -2077.83549125 Eh
Zero-point correction 0.386458 Eh
Thermal correction to Energy 0.415261 Eh
Thermal correction to Enthalpy 0.416206 Eh
Thermal correction to Gibbs Free Energy 0.323089 Eh
Sum of electronic and zero-point Energies -2077.449033 Eh
Sum of electronic and thermal Energies -2077.420230 Eh
Sum of electronic and thermal Enthalpies -2077.419286 Eh
Sum of electronic and thermal Free Energies -2077.512402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2080 0.5341 -2.0533 4.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7461 -152.7133 -160.9505 -0.3164 -10.0357 8.5532

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