GENERAL INFO

Title: 000218803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19IN2OS
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: -1061.90451245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4625 -0.8387 1.9692 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4526 -122.9971 -125.5113 4.4379 15.4089 0.0387

JOB |

Energies

Energy Value Units
SCF Done: -1061.90447764 Eh
Zero-point correction 0.291018 Eh
Thermal correction to Energy 0.311086 Eh
Thermal correction to Enthalpy 0.312030 Eh
Thermal correction to Gibbs Free Energy 0.236025 Eh
Sum of electronic and zero-point Energies -1061.613460 Eh
Sum of electronic and thermal Energies -1061.593392 Eh
Sum of electronic and thermal Enthalpies -1061.592448 Eh
Sum of electronic and thermal Free Energies -1061.668452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4118 1.0009 1.9037 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6219 -122.2831 -125.5258 0.6544 -18.3588 -0.3416

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