GENERAL INFO

Title: 000241102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4IN3
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: -330.089396002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8597 0.0003 -0.0061 1.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0059 -61.8363 -63.8120 0.0017 -0.0182 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -330.089396001 Eh
Zero-point correction 0.081519 Eh
Thermal correction to Energy 0.088666 Eh
Thermal correction to Enthalpy 0.089610 Eh
Thermal correction to Gibbs Free Energy 0.048106 Eh
Sum of electronic and zero-point Energies -330.007877 Eh
Sum of electronic and thermal Energies -330.000730 Eh
Sum of electronic and thermal Enthalpies -329.999786 Eh
Sum of electronic and thermal Free Energies -330.041290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8597 0.0000 0.0061 1.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4575 -61.8363 -63.8120 0.0000 -0.0283 0.0000

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