GENERAL INFO

Title: 000179947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1702.59268477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9917 0.1131 0.0027 1.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0402 -146.9479 -150.7771 -9.6017 -3.2852 -0.0728

JOB |

Energies

Energy Value Units
SCF Done: -1702.59270754 Eh
Zero-point correction 0.392065 Eh
Thermal correction to Energy 0.419668 Eh
Thermal correction to Enthalpy 0.420612 Eh
Thermal correction to Gibbs Free Energy 0.329707 Eh
Sum of electronic and zero-point Energies -1702.200642 Eh
Sum of electronic and thermal Energies -1702.173039 Eh
Sum of electronic and thermal Enthalpies -1702.172095 Eh
Sum of electronic and thermal Free Energies -1702.263000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8620 -0.6257 -0.3569 1.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6460 -153.1507 -151.3937 -6.0926 -0.5679 -2.4558

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