GENERAL INFO

Title: 000265404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N6
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: -713.391052878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9446 7.7465 -2.9459 10.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4064 -98.3746 -94.6692 -1.3092 1.4932 3.8496

JOB |

Energies

Energy Value Units
SCF Done: -713.391045059 Eh
Zero-point correction 0.169881 Eh
Thermal correction to Energy 0.184740 Eh
Thermal correction to Enthalpy 0.185684 Eh
Thermal correction to Gibbs Free Energy 0.128152 Eh
Sum of electronic and zero-point Energies -713.221164 Eh
Sum of electronic and thermal Energies -713.206305 Eh
Sum of electronic and thermal Enthalpies -713.205361 Eh
Sum of electronic and thermal Free Energies -713.262893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1816 -8.1127 -0.0004 10.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9227 -100.8957 -92.5712 -2.9625 0.0667 -0.0370

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