GENERAL INFO

Title: 000267833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12IN3O2
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: -713.464730031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7072 0.7800 0.2188 3.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9109 -114.2347 -109.9507 -2.0920 -2.1351 0.3587

JOB |

Energies

Energy Value Units
SCF Done: -713.464696151 Eh
Zero-point correction 0.210874 Eh
Thermal correction to Energy 0.226571 Eh
Thermal correction to Enthalpy 0.227515 Eh
Thermal correction to Gibbs Free Energy 0.162925 Eh
Sum of electronic and zero-point Energies -713.253822 Eh
Sum of electronic and thermal Energies -713.238125 Eh
Sum of electronic and thermal Enthalpies -713.237181 Eh
Sum of electronic and thermal Free Energies -713.301771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7744 0.1735 -0.3478 3.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1197 -114.6256 -109.8529 2.2292 -2.7162 0.1058

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