GENERAL INFO

Title: 000180687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 1 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: -1718.86554633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3766 2.1984 -3.0349 5.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8097 -143.1483 -146.0987 -11.3002 1.4970 -2.4367

JOB |

Energies

Energy Value Units
SCF Done: -1718.86554133 Eh
Zero-point correction 0.397640 Eh
Thermal correction to Energy 0.425374 Eh
Thermal correction to Enthalpy 0.426318 Eh
Thermal correction to Gibbs Free Energy 0.337157 Eh
Sum of electronic and zero-point Energies -1718.467902 Eh
Sum of electronic and thermal Energies -1718.440167 Eh
Sum of electronic and thermal Enthalpies -1718.439223 Eh
Sum of electronic and thermal Free Energies -1718.528385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5629 -3.2336 1.3849 5.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4096 -140.8266 -152.0153 -6.5564 6.5571 -0.4565

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