GENERAL INFO

Title: 000299782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10IN3
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: -485.833302576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1992 -2.0607 -1.0132 3.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8293 -84.5904 -88.4773 0.5912 0.7732 2.4122

JOB |

Energies

Energy Value Units
SCF Done: -485.833388930 Eh
Zero-point correction 0.168163 Eh
Thermal correction to Energy 0.180794 Eh
Thermal correction to Enthalpy 0.181738 Eh
Thermal correction to Gibbs Free Energy 0.125877 Eh
Sum of electronic and zero-point Energies -485.665226 Eh
Sum of electronic and thermal Energies -485.652595 Eh
Sum of electronic and thermal Enthalpies -485.651651 Eh
Sum of electronic and thermal Free Energies -485.707512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9247 0.3183 0.0137 3.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7641 -76.1082 -89.6340 -6.7835 0.0154 0.0007

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