GENERAL INFO

Title: 000186045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 1 O 5 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: -1999.33317269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2834 1.7955 2.3698 2.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2058 -143.1971 -148.5277 10.7448 -9.4266 14.9344

JOB |

Energies

Energy Value Units
SCF Done: -1999.33326350 Eh
Zero-point correction 0.331610 Eh
Thermal correction to Energy 0.358189 Eh
Thermal correction to Enthalpy 0.359133 Eh
Thermal correction to Gibbs Free Energy 0.269068 Eh
Sum of electronic and zero-point Energies -1999.001653 Eh
Sum of electronic and thermal Energies -1998.975075 Eh
Sum of electronic and thermal Enthalpies -1998.974131 Eh
Sum of electronic and thermal Free Energies -1999.064196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1202 2.9825 0.1030 2.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3159 -132.2865 -149.5211 -1.7592 -19.1029 -6.6107

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