GENERAL INFO

Title: 000251032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5IN2O
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: -389.138165403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8809 3.0075 0.0000 3.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9323 -67.4364 -67.8707 -6.8940 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -389.138182384 Eh
Zero-point correction 0.094564 Eh
Thermal correction to Energy 0.103222 Eh
Thermal correction to Enthalpy 0.104166 Eh
Thermal correction to Gibbs Free Energy 0.059018 Eh
Sum of electronic and zero-point Energies -389.043618 Eh
Sum of electronic and thermal Energies -389.034961 Eh
Sum of electronic and thermal Enthalpies -389.034017 Eh
Sum of electronic and thermal Free Energies -389.079165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0570 2.8896 0.0000 3.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5883 -65.9906 -67.8705 -2.7912 0.0002 -0.0001

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