GENERAL INFO

Title: 000263775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4
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: -603.921483862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5119 0.4064 5.2646 5.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9509 -97.3427 -80.6479 3.4881 6.9392 -0.3922

JOB |

Energies

Energy Value Units
SCF Done: -603.921454909 Eh
Zero-point correction 0.154676 Eh
Thermal correction to Energy 0.169606 Eh
Thermal correction to Enthalpy 0.170551 Eh
Thermal correction to Gibbs Free Energy 0.113275 Eh
Sum of electronic and zero-point Energies -603.766779 Eh
Sum of electronic and thermal Energies -603.751849 Eh
Sum of electronic and thermal Enthalpies -603.750904 Eh
Sum of electronic and thermal Free Energies -603.808180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2320 -1.9199 -4.4788 5.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9092 -95.6050 -84.7421 -5.6241 -7.1576 2.8952

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