GENERAL INFO

Title: 000094639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 O 2 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: -1917.21658029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5095 2.7419 -1.6807 3.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0362 -167.8831 -162.1797 7.4731 -2.8284 10.5673

JOB |

Energies

Energy Value Units
SCF Done: -1917.21657410 Eh
Zero-point correction 0.483907 Eh
Thermal correction to Energy 0.514156 Eh
Thermal correction to Enthalpy 0.515100 Eh
Thermal correction to Gibbs Free Energy 0.417014 Eh
Sum of electronic and zero-point Energies -1916.732667 Eh
Sum of electronic and thermal Energies -1916.702418 Eh
Sum of electronic and thermal Enthalpies -1916.701474 Eh
Sum of electronic and thermal Free Energies -1916.799560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4970 2.7847 1.6124 3.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7625 -166.1598 -161.7194 -6.6537 -2.2522 -9.8130

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