GENERAL INFO

Title: 000243948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N6
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: -521.999644840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3831 -3.4561 0.0177 5.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5920 -61.7728 -67.3441 -11.6316 -0.0596 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -521.999637039 Eh
Zero-point correction 0.125231 Eh
Thermal correction to Energy 0.134267 Eh
Thermal correction to Enthalpy 0.135212 Eh
Thermal correction to Gibbs Free Energy 0.091699 Eh
Sum of electronic and zero-point Energies -521.874406 Eh
Sum of electronic and thermal Energies -521.865370 Eh
Sum of electronic and thermal Enthalpies -521.864425 Eh
Sum of electronic and thermal Free Energies -521.907938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4721 3.3401 0.0186 5.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2728 -62.4825 -67.3441 -10.6963 0.0566 0.0116

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