GENERAL INFO

Title: 000010478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 I 1 N 1
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: -104.113019417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4421 0.0003 0.0000 3.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0767 -31.2452 -31.2452 0.0053 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -104.113039354 Eh
Zero-point correction 0.006625 Eh
Thermal correction to Energy 0.010092 Eh
Thermal correction to Enthalpy 0.011036 Eh
Thermal correction to Gibbs Free Energy -0.014633 Eh
Sum of electronic and zero-point Energies -104.106414 Eh
Sum of electronic and thermal Energies -104.102947 Eh
Sum of electronic and thermal Enthalpies -104.102003 Eh
Sum of electronic and thermal Free Energies -104.127673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0364 -0.3513 -3.4240 3.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2458 -31.3091 -37.4462 -0.0067 -0.0659 -0.6318

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