GENERAL INFO

Title: 000179949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109805
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: -1702.58922538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0607 -0.9689 -0.2754 2.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5731 -146.3400 -154.3597 -12.0119 0.0172 -0.5520

JOB |

Energies

Energy Value Units
SCF Done: -1702.58924362 Eh
Zero-point correction 0.392252 Eh
Thermal correction to Energy 0.419443 Eh
Thermal correction to Enthalpy 0.420387 Eh
Thermal correction to Gibbs Free Energy 0.330587 Eh
Sum of electronic and zero-point Energies -1702.196991 Eh
Sum of electronic and thermal Energies -1702.169801 Eh
Sum of electronic and thermal Enthalpies -1702.168856 Eh
Sum of electronic and thermal Free Energies -1702.258656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7228 -1.5003 0.1989 2.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2889 -150.4554 -154.0724 6.3957 2.1267 1.0379

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