GENERAL INFO

Title: 000239743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9IN4O
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: -653.166478949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9595 -1.6898 -1.1363 6.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6560 -103.1136 -102.2946 -1.1155 6.1402 -2.1637

JOB |

Energies

Energy Value Units
SCF Done: -653.166510521 Eh
Zero-point correction 0.176822 Eh
Thermal correction to Energy 0.189313 Eh
Thermal correction to Enthalpy 0.190257 Eh
Thermal correction to Gibbs Free Energy 0.134682 Eh
Sum of electronic and zero-point Energies -652.989688 Eh
Sum of electronic and thermal Energies -652.977198 Eh
Sum of electronic and thermal Enthalpies -652.976254 Eh
Sum of electronic and thermal Free Energies -653.031829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1598 0.6480 1.1370 6.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5983 -104.2966 -100.1747 -2.9302 -6.2815 -2.4720

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