GENERAL INFO

Title: 000159154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 O 2 P 1 S 3
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: -2037.97903508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1277 -1.3160 1.2432 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7141 -109.6604 -128.3270 -7.7547 -9.7695 3.7733

JOB |

Energies

Energy Value Units
SCF Done: -2037.97906561 Eh
Zero-point correction 0.245221 Eh
Thermal correction to Energy 0.267810 Eh
Thermal correction to Enthalpy 0.268754 Eh
Thermal correction to Gibbs Free Energy 0.185131 Eh
Sum of electronic and zero-point Energies -2037.733844 Eh
Sum of electronic and thermal Energies -2037.711256 Eh
Sum of electronic and thermal Enthalpies -2037.710311 Eh
Sum of electronic and thermal Free Energies -2037.793935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9995 -1.3428 -1.3231 2.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2640 -110.2727 -128.5392 6.2530 -9.8145 -1.5590

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