GENERAL INFO

Title: 000183218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -1791.57448258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7918 0.9608 2.9579 3.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1639 -114.8243 -128.1587 -1.6647 17.0373 3.7806

JOB |

Energies

Energy Value Units
SCF Done: -1791.57437042 Eh
Zero-point correction 0.276983 Eh
Thermal correction to Energy 0.298931 Eh
Thermal correction to Enthalpy 0.299876 Eh
Thermal correction to Gibbs Free Energy 0.220380 Eh
Sum of electronic and zero-point Energies -1791.297387 Eh
Sum of electronic and thermal Energies -1791.275439 Eh
Sum of electronic and thermal Enthalpies -1791.274495 Eh
Sum of electronic and thermal Free Energies -1791.353990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9291 -1.0436 2.8420 3.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3124 -114.5489 -123.5634 -2.6959 -16.3821 -3.2518

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