GENERAL INFO

Title: 000238589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145384
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: -604.001040847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0004 0.0002 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7228 -83.8685 -66.8475 0.0020 -4.8424 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -604.001040844 Eh
Zero-point correction 0.162712 Eh
Thermal correction to Energy 0.173663 Eh
Thermal correction to Enthalpy 0.174608 Eh
Thermal correction to Gibbs Free Energy 0.123951 Eh
Sum of electronic and zero-point Energies -603.838328 Eh
Sum of electronic and thermal Energies -603.827377 Eh
Sum of electronic and thermal Enthalpies -603.826433 Eh
Sum of electronic and thermal Free Energies -603.877089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6785 -66.8917 -83.8686 -5.0078 -0.0007 -0.0013

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