GENERAL INFO

Title: 000255030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7IN2
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: -353.319950724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3319 -0.0012 0.0015 4.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2052 -49.2222 -75.0697 -0.0035 -0.0024 0.0561

JOB |

Energies

Energy Value Units
SCF Done: -353.319950724 Eh
Zero-point correction 0.121001 Eh
Thermal correction to Energy 0.130243 Eh
Thermal correction to Enthalpy 0.131187 Eh
Thermal correction to Gibbs Free Energy 0.085776 Eh
Sum of electronic and zero-point Energies -353.198950 Eh
Sum of electronic and thermal Energies -353.189708 Eh
Sum of electronic and thermal Enthalpies -353.188764 Eh
Sum of electronic and thermal Free Energies -353.234175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3319 0.0000 0.0017 4.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1509 -49.2223 -75.0696 0.0001 -0.0057 0.0676

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