GENERAL INFO

Title: 000296859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7IN2O
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: -542.605723022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0769 -2.2353 2.0826 3.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8761 -86.4850 -95.9486 0.7803 -13.2128 -6.5770

JOB |

Energies

Energy Value Units
SCF Done: -542.605645071 Eh
Zero-point correction 0.140735 Eh
Thermal correction to Energy 0.153147 Eh
Thermal correction to Enthalpy 0.154092 Eh
Thermal correction to Gibbs Free Energy 0.098100 Eh
Sum of electronic and zero-point Energies -542.464910 Eh
Sum of electronic and thermal Energies -542.452498 Eh
Sum of electronic and thermal Enthalpies -542.451553 Eh
Sum of electronic and thermal Free Energies -542.507545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9590 -1.4087 -2.7975 3.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8202 -91.9877 -92.9815 0.3189 -18.0566 8.3367

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