GENERAL INFO

Title: 000012892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 2 S 4
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: -2241.68289377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6076 1.2890 1.8205 2.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7770 -149.6853 -145.0804 0.0872 0.0536 8.1899

JOB |

Energies

Energy Value Units
SCF Done: -2241.68295100 Eh
Zero-point correction 0.260567 Eh
Thermal correction to Energy 0.280139 Eh
Thermal correction to Enthalpy 0.281083 Eh
Thermal correction to Gibbs Free Energy 0.207601 Eh
Sum of electronic and zero-point Energies -2241.422384 Eh
Sum of electronic and thermal Energies -2241.402812 Eh
Sum of electronic and thermal Enthalpies -2241.401868 Eh
Sum of electronic and thermal Free Energies -2241.475350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2938 -0.4916 -2.2395 2.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4381 -154.4925 -138.6095 3.8589 0.7038 3.9117

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