GENERAL INFO

Title: 000270201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3IN4O
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: -497.376105197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1874 -3.0365 -0.0004 7.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2582 -69.7837 -77.9244 -7.0210 0.0011 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -497.376072261 Eh
Zero-point correction 0.085966 Eh
Thermal correction to Energy 0.094674 Eh
Thermal correction to Enthalpy 0.095618 Eh
Thermal correction to Gibbs Free Energy 0.049963 Eh
Sum of electronic and zero-point Energies -497.290106 Eh
Sum of electronic and thermal Energies -497.281398 Eh
Sum of electronic and thermal Enthalpies -497.280454 Eh
Sum of electronic and thermal Free Energies -497.326109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0814 3.2755 0.0004 7.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6757 -68.9388 -77.9248 1.4386 -0.0018 -0.0002

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