GENERAL INFO

Title: 000286614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N5
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: -466.669012394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8683 2.2763 0.0015 2.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4465 -48.8679 -60.3622 0.5008 -0.0014 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -466.669012902 Eh
Zero-point correction 0.109226 Eh
Thermal correction to Energy 0.116393 Eh
Thermal correction to Enthalpy 0.117338 Eh
Thermal correction to Gibbs Free Energy 0.077598 Eh
Sum of electronic and zero-point Energies -466.559787 Eh
Sum of electronic and thermal Energies -466.552619 Eh
Sum of electronic and thermal Enthalpies -466.551675 Eh
Sum of electronic and thermal Free Energies -466.591415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9358 -2.2494 0.0015 2.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3976 -49.1590 -60.3623 0.5718 0.0012 -0.0045

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