GENERAL INFO

Title: 000111334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 I 1 N 5 O 2
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: -1166.41910606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5019 -0.2098 1.0258 7.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6263 -153.8438 -175.7590 4.8834 8.1564 3.7711

JOB |

Energies

Energy Value Units
SCF Done: -1166.41904714 Eh
Zero-point correction 0.294693 Eh
Thermal correction to Energy 0.317982 Eh
Thermal correction to Enthalpy 0.318926 Eh
Thermal correction to Gibbs Free Energy 0.235930 Eh
Sum of electronic and zero-point Energies -1166.124354 Eh
Sum of electronic and thermal Energies -1166.101066 Eh
Sum of electronic and thermal Enthalpies -1166.100121 Eh
Sum of electronic and thermal Free Energies -1166.183117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7108 3.5093 -0.0917 7.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7596 -169.7196 -175.1489 -33.2247 2.1897 -0.8947

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