GENERAL INFO

Title: 000149951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1506.23183317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6263 0.8639 6.4621 7.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0121 -124.6551 -129.8550 15.5448 11.1338 0.9756

JOB |

Energies

Energy Value Units
SCF Done: -1506.23181324 Eh
Zero-point correction 0.254282 Eh
Thermal correction to Energy 0.274286 Eh
Thermal correction to Enthalpy 0.275230 Eh
Thermal correction to Gibbs Free Energy 0.202932 Eh
Sum of electronic and zero-point Energies -1505.977532 Eh
Sum of electronic and thermal Energies -1505.957527 Eh
Sum of electronic and thermal Enthalpies -1505.956583 Eh
Sum of electronic and thermal Free Energies -1506.028881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8143 -0.4241 6.3974 7.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0766 -123.8482 -127.9652 15.3759 -10.5899 -1.6713

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