GENERAL INFO

Title: 000221103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5
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: -584.424948514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2889 4.1032 0.0041 4.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1784 -76.5265 -78.3542 5.0102 0.0211 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -584.424948398 Eh
Zero-point correction 0.190755 Eh
Thermal correction to Energy 0.201665 Eh
Thermal correction to Enthalpy 0.202609 Eh
Thermal correction to Gibbs Free Energy 0.153793 Eh
Sum of electronic and zero-point Energies -584.234193 Eh
Sum of electronic and thermal Energies -584.223284 Eh
Sum of electronic and thermal Enthalpies -584.222339 Eh
Sum of electronic and thermal Free Energies -584.271156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3415 -4.0992 0.0025 4.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0168 -77.4132 -78.3542 -4.9472 -0.0051 -0.0109

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