GENERAL INFO

Title: 000294607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O
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: -603.099094654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2360 8.7100 0.3261 12.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0432 -72.1805 -74.2485 11.0270 0.4066 -0.3310

JOB |

Energies

Energy Value Units
SCF Done: -603.099092098 Eh
Zero-point correction 0.159028 Eh
Thermal correction to Energy 0.168277 Eh
Thermal correction to Enthalpy 0.169221 Eh
Thermal correction to Gibbs Free Energy 0.123999 Eh
Sum of electronic and zero-point Energies -602.940064 Eh
Sum of electronic and thermal Energies -602.930815 Eh
Sum of electronic and thermal Enthalpies -602.929871 Eh
Sum of electronic and thermal Free Energies -602.975093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2513 8.6999 -0.0010 12.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3259 -72.8364 -74.2309 -11.9685 0.0052 -0.0039

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