GENERAL INFO

Title: 000076073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 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: -1807.53432989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0367 2.6894 -0.0449 4.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6371 -107.2833 -125.5984 1.9062 -9.6468 -1.3348

JOB |

Energies

Energy Value Units
SCF Done: -1807.53421928 Eh
Zero-point correction 0.263637 Eh
Thermal correction to Energy 0.286275 Eh
Thermal correction to Enthalpy 0.287219 Eh
Thermal correction to Gibbs Free Energy 0.208950 Eh
Sum of electronic and zero-point Energies -1807.270583 Eh
Sum of electronic and thermal Energies -1807.247944 Eh
Sum of electronic and thermal Enthalpies -1807.247000 Eh
Sum of electronic and thermal Free Energies -1807.325269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7612 3.0549 0.2104 4.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1762 -108.6821 -125.3251 2.5091 -9.3008 0.2302

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