GENERAL INFO

Title: 000255546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11IN2O
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: -545.042918837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4358 1.9725 -1.4374 2.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7122 -87.9280 -95.0297 -5.6476 -5.8159 -5.4274

JOB |

Energies

Energy Value Units
SCF Done: -545.042848697 Eh
Zero-point correction 0.187821 Eh
Thermal correction to Energy 0.200794 Eh
Thermal correction to Enthalpy 0.201738 Eh
Thermal correction to Gibbs Free Energy 0.143409 Eh
Sum of electronic and zero-point Energies -544.855027 Eh
Sum of electronic and thermal Energies -544.842055 Eh
Sum of electronic and thermal Enthalpies -544.841111 Eh
Sum of electronic and thermal Free Energies -544.899440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6453 -1.5631 1.8121 2.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1165 -88.4190 -91.9858 9.8707 2.6162 -4.7168

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