GENERAL INFO

Title: 000159145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1430.12660113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8113 -0.1068 2.2750 2.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3235 -102.8684 -123.0918 -1.6214 7.5386 9.5899

JOB |

Energies

Energy Value Units
SCF Done: -1430.12658422 Eh
Zero-point correction 0.242643 Eh
Thermal correction to Energy 0.262220 Eh
Thermal correction to Enthalpy 0.263164 Eh
Thermal correction to Gibbs Free Energy 0.189586 Eh
Sum of electronic and zero-point Energies -1429.883941 Eh
Sum of electronic and thermal Energies -1429.864365 Eh
Sum of electronic and thermal Enthalpies -1429.863420 Eh
Sum of electronic and thermal Free Energies -1429.936999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8314 0.2108 -2.2602 2.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5846 -99.8665 -125.5421 2.6879 7.4022 -3.7952

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