GENERAL INFO

Title: 000218867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19IN2OS
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: -1099.96801743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3071 -0.2569 -2.2107 2.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6263 -124.8829 -138.4914 12.6530 11.8888 0.1232

JOB |

Energies

Energy Value Units
SCF Done: -1099.96793825 Eh
Zero-point correction 0.301072 Eh
Thermal correction to Energy 0.319485 Eh
Thermal correction to Enthalpy 0.320429 Eh
Thermal correction to Gibbs Free Energy 0.249751 Eh
Sum of electronic and zero-point Energies -1099.666866 Eh
Sum of electronic and thermal Energies -1099.648454 Eh
Sum of electronic and thermal Enthalpies -1099.647509 Eh
Sum of electronic and thermal Free Energies -1099.718188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3372 0.9835 -1.9918 2.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5094 -127.9646 -133.2604 1.4386 19.4460 6.4793

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