GENERAL INFO

Title: 000275928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13IN4
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: -542.335521523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9483 -0.9132 -4.5261 7.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8684 -95.5659 -92.4683 -6.0461 10.1568 0.8416

JOB |

Energies

Energy Value Units
SCF Done: -542.335535941 Eh
Zero-point correction 0.209704 Eh
Thermal correction to Energy 0.222436 Eh
Thermal correction to Enthalpy 0.223380 Eh
Thermal correction to Gibbs Free Energy 0.168630 Eh
Sum of electronic and zero-point Energies -542.125832 Eh
Sum of electronic and thermal Energies -542.113100 Eh
Sum of electronic and thermal Enthalpies -542.112156 Eh
Sum of electronic and thermal Free Energies -542.166906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0225 3.0493 4.7097 7.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6806 -87.8231 -93.9397 4.9408 -13.3330 1.3077

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