GENERAL INFO

Title: 000248937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H3IN4O
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: -421.245753660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2795 4.4510 0.0004 4.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9109 -58.1992 -67.2994 3.1529 0.0077 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -421.245754119 Eh
Zero-point correction 0.074107 Eh
Thermal correction to Energy 0.082251 Eh
Thermal correction to Enthalpy 0.083195 Eh
Thermal correction to Gibbs Free Energy 0.038748 Eh
Sum of electronic and zero-point Energies -421.171647 Eh
Sum of electronic and thermal Energies -421.163504 Eh
Sum of electronic and thermal Enthalpies -421.162559 Eh
Sum of electronic and thermal Free Energies -421.207006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6165 2.6096 0.0008 4.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0655 -62.7200 -67.2988 4.0033 0.0058 -0.0026

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