GENERAL INFO

Title: 000286626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185419
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: -466.662653942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8742 4.5938 -0.1496 5.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8487 -58.2578 -60.3765 -4.0568 -0.2898 -0.0233

JOB |

Energies

Energy Value Units
SCF Done: -466.662681771 Eh
Zero-point correction 0.109309 Eh
Thermal correction to Energy 0.116518 Eh
Thermal correction to Enthalpy 0.117462 Eh
Thermal correction to Gibbs Free Energy 0.077679 Eh
Sum of electronic and zero-point Energies -466.553373 Eh
Sum of electronic and thermal Energies -466.546164 Eh
Sum of electronic and thermal Enthalpies -466.545220 Eh
Sum of electronic and thermal Free Energies -466.585003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6010 -4.7560 0.0018 5.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5965 -59.3221 -60.3842 3.3984 -0.0097 0.0072

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