GENERAL INFO

Title: 000013526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 3 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: -1599.83575263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1786 0.1541 -0.6717 3.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3486 -89.5804 -100.2387 0.8450 1.0991 -4.6270

JOB |

Energies

Energy Value Units
SCF Done: -1599.83572748 Eh
Zero-point correction 0.210108 Eh
Thermal correction to Energy 0.228477 Eh
Thermal correction to Enthalpy 0.229421 Eh
Thermal correction to Gibbs Free Energy 0.159385 Eh
Sum of electronic and zero-point Energies -1599.625620 Eh
Sum of electronic and thermal Energies -1599.607251 Eh
Sum of electronic and thermal Enthalpies -1599.606307 Eh
Sum of electronic and thermal Free Energies -1599.676343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2306 -0.2211 0.3103 3.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9519 -94.2004 -95.2047 0.0836 0.5864 6.6872

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