GENERAL INFO

Title: 000137278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -180.159456403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9506 -0.0018 -0.0002 4.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8239 -42.0697 -42.0697 -0.0078 0.0059 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -180.159474394 Eh
Zero-point correction 0.016848 Eh
Thermal correction to Energy 0.022125 Eh
Thermal correction to Enthalpy 0.023069 Eh
Thermal correction to Gibbs Free Energy -0.007893 Eh
Sum of electronic and zero-point Energies -180.142627 Eh
Sum of electronic and thermal Energies -180.137349 Eh
Sum of electronic and thermal Enthalpies -180.136405 Eh
Sum of electronic and thermal Free Energies -180.167367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9645 -1.8638 -4.4840 4.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6451 -44.2110 -54.4923 1.1104 2.6744 -5.1580

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