GENERAL INFO

Title: 000022083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 O 3 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: -2115.53036254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4279 2.0931 -2.9437 4.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5153 -125.8100 -136.0453 7.6443 -9.3222 6.4914

JOB |

Energies

Energy Value Units
SCF Done: -2115.53029972 Eh
Zero-point correction 0.292507 Eh
Thermal correction to Energy 0.315851 Eh
Thermal correction to Enthalpy 0.316796 Eh
Thermal correction to Gibbs Free Energy 0.236545 Eh
Sum of electronic and zero-point Energies -2115.237792 Eh
Sum of electronic and thermal Energies -2115.214448 Eh
Sum of electronic and thermal Enthalpies -2115.213504 Eh
Sum of electronic and thermal Free Energies -2115.293755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6845 -0.6807 3.3588 4.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1822 -119.3977 -137.4980 -6.3968 9.5084 2.3515

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