GENERAL INFO

Title: 000207868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -2192.96924951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7561 -0.6282 -5.9703 7.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8233 -159.1082 -196.4675 -2.8627 -8.3890 -4.2218

JOB |

Energies

Energy Value Units
SCF Done: -2192.96921930 Eh
Zero-point correction 0.421641 Eh
Thermal correction to Energy 0.453036 Eh
Thermal correction to Enthalpy 0.453980 Eh
Thermal correction to Gibbs Free Energy 0.354822 Eh
Sum of electronic and zero-point Energies -2192.547578 Eh
Sum of electronic and thermal Energies -2192.516183 Eh
Sum of electronic and thermal Enthalpies -2192.515239 Eh
Sum of electronic and thermal Free Energies -2192.614397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3247 0.8174 5.4469 7.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3041 -160.6401 -193.7767 -1.6522 -14.3530 -7.5712

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