GENERAL INFO

Title: 000201358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 O 4 P 1 S 2
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: -1871.24241539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9358 -2.3952 0.2785 3.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6544 -126.8360 -132.8313 -10.0450 -12.0373 0.5700

JOB |

Energies

Energy Value Units
SCF Done: -1871.24236331 Eh
Zero-point correction 0.354406 Eh
Thermal correction to Energy 0.379193 Eh
Thermal correction to Enthalpy 0.380137 Eh
Thermal correction to Gibbs Free Energy 0.295139 Eh
Sum of electronic and zero-point Energies -1870.887957 Eh
Sum of electronic and thermal Energies -1870.863171 Eh
Sum of electronic and thermal Enthalpies -1870.862226 Eh
Sum of electronic and thermal Free Energies -1870.947224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0123 2.3451 -0.0729 3.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4362 -126.3303 -130.5966 -7.0385 13.4981 -2.2096

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