GENERAL INFO

Title: 000252640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159040
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: -583.202626245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7620 -2.8943 -1.3667 7.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3346 -68.3326 -78.6325 -16.2312 -0.1207 -4.3382

JOB |

Energies

Energy Value Units
SCF Done: -583.202636223 Eh
Zero-point correction 0.167681 Eh
Thermal correction to Energy 0.178885 Eh
Thermal correction to Enthalpy 0.179829 Eh
Thermal correction to Gibbs Free Energy 0.130392 Eh
Sum of electronic and zero-point Energies -583.034955 Eh
Sum of electronic and thermal Energies -583.023751 Eh
Sum of electronic and thermal Enthalpies -583.022807 Eh
Sum of electronic and thermal Free Energies -583.072245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5719 3.2654 1.4549 7.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0695 -70.3132 -78.8208 16.9189 0.2948 -4.3693

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