GENERAL INFO

Title: 000114717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -1393.34014073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 -1.6411 1.7741 2.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3292 -106.1780 -113.0647 -0.9399 1.0807 -5.9966

JOB |

Energies

Energy Value Units
SCF Done: -1393.33999923 Eh
Zero-point correction 0.260701 Eh
Thermal correction to Energy 0.279280 Eh
Thermal correction to Enthalpy 0.280224 Eh
Thermal correction to Gibbs Free Energy 0.209986 Eh
Sum of electronic and zero-point Energies -1393.079299 Eh
Sum of electronic and thermal Energies -1393.060719 Eh
Sum of electronic and thermal Enthalpies -1393.059775 Eh
Sum of electronic and thermal Free Energies -1393.130013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1390 2.0285 1.3148 2.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1786 -104.9948 -115.6230 -0.0275 -0.2120 3.1287

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