GENERAL INFO

Title: 000253660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5
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: -583.280318735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5766 -1.2207 -0.0253 1.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3351 -69.9123 -79.5720 4.6825 -0.2986 0.0836

JOB |

Energies

Energy Value Units
SCF Done: -583.280343721 Eh
Zero-point correction 0.169466 Eh
Thermal correction to Energy 0.180800 Eh
Thermal correction to Enthalpy 0.181744 Eh
Thermal correction to Gibbs Free Energy 0.132291 Eh
Sum of electronic and zero-point Energies -583.110877 Eh
Sum of electronic and thermal Energies -583.099544 Eh
Sum of electronic and thermal Enthalpies -583.098600 Eh
Sum of electronic and thermal Free Energies -583.148053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5434 1.2362 0.0047 1.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0884 -70.2248 -79.5783 -4.2648 0.0216 -0.0148

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