GENERAL INFO

Title: 000186785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -1568.76101857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2560 -2.4985 0.3477 2.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3473 -143.8832 -127.1917 -2.6548 -2.1636 -2.6977

JOB |

Energies

Energy Value Units
SCF Done: -1568.76064812 Eh
Zero-point correction 0.409174 Eh
Thermal correction to Energy 0.431406 Eh
Thermal correction to Enthalpy 0.432350 Eh
Thermal correction to Gibbs Free Energy 0.356467 Eh
Sum of electronic and zero-point Energies -1568.351474 Eh
Sum of electronic and thermal Energies -1568.329242 Eh
Sum of electronic and thermal Enthalpies -1568.328298 Eh
Sum of electronic and thermal Free Energies -1568.404181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6386 0.8487 -2.3020 2.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9403 -132.3703 -139.3978 1.8685 1.7555 8.7643

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