GENERAL INFO

Title: 000165578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -1314.82622438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1983 -1.3420 3.1039 3.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0937 -89.1256 -102.7823 6.5189 -4.5260 6.3298

JOB |

Energies

Energy Value Units
SCF Done: -1314.82609687 Eh
Zero-point correction 0.205318 Eh
Thermal correction to Energy 0.222126 Eh
Thermal correction to Enthalpy 0.223071 Eh
Thermal correction to Gibbs Free Energy 0.157335 Eh
Sum of electronic and zero-point Energies -1314.620779 Eh
Sum of electronic and thermal Energies -1314.603970 Eh
Sum of electronic and thermal Enthalpies -1314.603026 Eh
Sum of electronic and thermal Free Energies -1314.668762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2669 -0.5794 -3.3063 3.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3340 -89.9659 -104.2733 -5.5088 -4.8291 -3.0396

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