GENERAL INFO

Title: 000276201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4O
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: -641.150373799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9837 -2.4501 -0.0747 3.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6976 -84.3464 -81.2279 -0.3948 -0.2901 0.1593

JOB |

Energies

Energy Value Units
SCF Done: -641.150400732 Eh
Zero-point correction 0.163294 Eh
Thermal correction to Energy 0.174947 Eh
Thermal correction to Enthalpy 0.175891 Eh
Thermal correction to Gibbs Free Energy 0.124681 Eh
Sum of electronic and zero-point Energies -640.987107 Eh
Sum of electronic and thermal Energies -640.975454 Eh
Sum of electronic and thermal Enthalpies -640.974510 Eh
Sum of electronic and thermal Free Energies -641.025720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8512 -2.6035 0.0600 3.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0006 -84.9548 -81.2281 -0.4118 -0.2963 -0.1582

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