GENERAL INFO

Title: 000218748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19IN2O4S2
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: -1685.16688976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4941 0.1370 -0.2400 3.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9460 -154.5043 -154.4005 17.0563 3.4759 3.7089

JOB |

Energies

Energy Value Units
SCF Done: -1685.16684381 Eh
Zero-point correction 0.302540 Eh
Thermal correction to Energy 0.328376 Eh
Thermal correction to Enthalpy 0.329320 Eh
Thermal correction to Gibbs Free Energy 0.238296 Eh
Sum of electronic and zero-point Energies -1684.864304 Eh
Sum of electronic and thermal Energies -1684.838468 Eh
Sum of electronic and thermal Enthalpies -1684.837524 Eh
Sum of electronic and thermal Free Energies -1684.928547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4876 0.1497 0.3064 3.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6525 -149.9899 -157.4170 -14.5619 5.2201 2.2943

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