GENERAL INFO

Title: 000186049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1881.23694684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6896 -0.0739 1.3133 3.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4076 -113.9229 -129.0186 2.9272 17.7200 -5.7249

JOB |

Energies

Energy Value Units
SCF Done: -1881.23706122 Eh
Zero-point correction 0.232566 Eh
Thermal correction to Energy 0.253874 Eh
Thermal correction to Enthalpy 0.254818 Eh
Thermal correction to Gibbs Free Energy 0.176622 Eh
Sum of electronic and zero-point Energies -1881.004495 Eh
Sum of electronic and thermal Energies -1880.983187 Eh
Sum of electronic and thermal Enthalpies -1880.982243 Eh
Sum of electronic and thermal Free Energies -1881.060439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5753 -0.4524 1.5338 3.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1817 -115.5139 -128.1191 -13.6183 -14.8230 -1.1752

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