GENERAL INFO

Title: 000265557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166521
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: -583.281480769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8995 0.2959 -0.0355 0.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6812 -65.7170 -79.6089 5.5401 0.3840 0.0531

JOB |

Energies

Energy Value Units
SCF Done: -583.281482619 Eh
Zero-point correction 0.169436 Eh
Thermal correction to Energy 0.180773 Eh
Thermal correction to Enthalpy 0.181718 Eh
Thermal correction to Gibbs Free Energy 0.132070 Eh
Sum of electronic and zero-point Energies -583.112047 Eh
Sum of electronic and thermal Energies -583.100709 Eh
Sum of electronic and thermal Enthalpies -583.099765 Eh
Sum of electronic and thermal Free Energies -583.149413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9021 0.2888 -0.0228 0.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7811 -65.6200 -79.6168 5.5929 0.1037 0.0723

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