GENERAL INFO

Title: 000100449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4
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: -529.141484636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8214 -1.9018 0.0007 4.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3246 -59.9182 -77.6744 -7.5582 0.0052 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -529.141478035 Eh
Zero-point correction 0.173821 Eh
Thermal correction to Energy 0.184668 Eh
Thermal correction to Enthalpy 0.185613 Eh
Thermal correction to Gibbs Free Energy 0.136535 Eh
Sum of electronic and zero-point Energies -528.967657 Eh
Sum of electronic and thermal Energies -528.956810 Eh
Sum of electronic and thermal Enthalpies -528.955865 Eh
Sum of electronic and thermal Free Energies -529.004943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8428 1.8581 0.0011 4.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4853 -60.2231 -77.6742 -6.8144 -0.0064 -0.0026

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