GENERAL INFO

Title: 000298493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187459
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: -603.971287382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4720 0.9369 -2.0717 6.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8738 -83.8059 -73.2392 4.1324 -10.6817 -2.0952

JOB |

Energies

Energy Value Units
SCF Done: -603.971261189 Eh
Zero-point correction 0.161493 Eh
Thermal correction to Energy 0.172611 Eh
Thermal correction to Enthalpy 0.173555 Eh
Thermal correction to Gibbs Free Energy 0.122221 Eh
Sum of electronic and zero-point Energies -603.809768 Eh
Sum of electronic and thermal Energies -603.798650 Eh
Sum of electronic and thermal Enthalpies -603.797706 Eh
Sum of electronic and thermal Free Energies -603.849040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5977 1.8775 0.0296 6.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9614 -71.1704 -84.0323 9.3415 0.1013 -0.0131

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