GENERAL INFO

Title: 000169452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1624.06390534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0463 -0.5531 3.2549 3.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2027 -130.1506 -147.9427 -5.0059 5.2901 4.2389

JOB |

Energies

Energy Value Units
SCF Done: -1624.06384610 Eh
Zero-point correction 0.340873 Eh
Thermal correction to Energy 0.364980 Eh
Thermal correction to Enthalpy 0.365924 Eh
Thermal correction to Gibbs Free Energy 0.282716 Eh
Sum of electronic and zero-point Energies -1623.722973 Eh
Sum of electronic and thermal Energies -1623.698866 Eh
Sum of electronic and thermal Enthalpies -1623.697922 Eh
Sum of electronic and thermal Free Energies -1623.781130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3786 0.3120 -3.2642 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8136 -127.9068 -147.9288 3.9701 -6.0881 1.7628

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