GENERAL INFO

Title: 000179951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1781.10211632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4362 0.2626 0.3779 1.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3021 -159.0560 -160.9814 8.0963 1.6477 -4.5911

JOB |

Energies

Energy Value Units
SCF Done: -1781.10216100 Eh
Zero-point correction 0.446653 Eh
Thermal correction to Energy 0.477706 Eh
Thermal correction to Enthalpy 0.478650 Eh
Thermal correction to Gibbs Free Energy 0.379286 Eh
Sum of electronic and zero-point Energies -1780.655508 Eh
Sum of electronic and thermal Energies -1780.624455 Eh
Sum of electronic and thermal Enthalpies -1780.623511 Eh
Sum of electronic and thermal Free Energies -1780.722875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4831 -0.2417 -0.1333 1.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0455 -157.9044 -166.2230 -4.9597 2.2035 3.8084

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