GENERAL INFO

Title: 000175833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 2 O 4 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: -1772.84684676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6468 -5.8532 -0.8208 6.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0546 -163.2471 -154.5595 6.9492 2.7601 1.4790

JOB |

Energies

Energy Value Units
SCF Done: -1772.84657448 Eh
Zero-point correction 0.395451 Eh
Thermal correction to Energy 0.421002 Eh
Thermal correction to Enthalpy 0.421946 Eh
Thermal correction to Gibbs Free Energy 0.338326 Eh
Sum of electronic and zero-point Energies -1772.451124 Eh
Sum of electronic and thermal Energies -1772.425572 Eh
Sum of electronic and thermal Enthalpies -1772.424628 Eh
Sum of electronic and thermal Free Energies -1772.508249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8363 5.8114 -0.3706 6.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7274 -162.9597 -155.5555 -7.0050 -2.6023 3.0033

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