GENERAL INFO

Title: 000274849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9IN2O
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: -581.889040711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0954 -3.0720 0.4270 5.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4475 -91.0113 -97.9838 -1.6310 -2.4022 3.1552

JOB |

Energies

Energy Value Units
SCF Done: -581.888979774 Eh
Zero-point correction 0.170198 Eh
Thermal correction to Energy 0.182625 Eh
Thermal correction to Enthalpy 0.183569 Eh
Thermal correction to Gibbs Free Energy 0.128577 Eh
Sum of electronic and zero-point Energies -581.718782 Eh
Sum of electronic and thermal Energies -581.706355 Eh
Sum of electronic and thermal Enthalpies -581.705411 Eh
Sum of electronic and thermal Free Energies -581.760403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7034 1.9214 -0.7614 5.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3050 -93.1977 -95.8034 -5.1268 3.8581 -3.5844

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