GENERAL INFO

Title: 000207862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -2035.97062504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1236 3.7286 4.1319 5.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0673 -138.7660 -151.2802 12.6242 4.2183 -6.9276

JOB |

Energies

Energy Value Units
SCF Done: -2035.97047876 Eh
Zero-point correction 0.310789 Eh
Thermal correction to Energy 0.336337 Eh
Thermal correction to Enthalpy 0.337281 Eh
Thermal correction to Gibbs Free Energy 0.252214 Eh
Sum of electronic and zero-point Energies -2035.659689 Eh
Sum of electronic and thermal Energies -2035.634142 Eh
Sum of electronic and thermal Enthalpies -2035.633197 Eh
Sum of electronic and thermal Free Energies -2035.718265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6363 3.1797 4.2923 5.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5948 -134.7156 -152.1180 12.8001 7.1886 -4.3654

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