GENERAL INFO

Title: 000049970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -604.094031933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8646 2.7947 0.0508 3.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9940 -77.8610 -86.2521 -0.5006 0.4243 0.1213

JOB |

Energies

Energy Value Units
SCF Done: -604.094031120 Eh
Zero-point correction 0.166185 Eh
Thermal correction to Energy 0.176320 Eh
Thermal correction to Enthalpy 0.177264 Eh
Thermal correction to Gibbs Free Energy 0.130840 Eh
Sum of electronic and zero-point Energies -603.927846 Eh
Sum of electronic and thermal Energies -603.917711 Eh
Sum of electronic and thermal Enthalpies -603.916767 Eh
Sum of electronic and thermal Free Energies -603.963191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9131 -2.7622 -0.0011 3.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2213 -78.0600 -86.2590 -1.1908 0.0067 0.0125

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