GENERAL INFO

Title: 000283159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O
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: -565.060193011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4972 -3.5042 -0.4818 3.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2687 -68.6064 -70.5058 -5.0151 -0.1358 0.0577

JOB |

Energies

Energy Value Units
SCF Done: -565.060184386 Eh
Zero-point correction 0.151680 Eh
Thermal correction to Energy 0.161911 Eh
Thermal correction to Enthalpy 0.162856 Eh
Thermal correction to Gibbs Free Energy 0.115448 Eh
Sum of electronic and zero-point Energies -564.908504 Eh
Sum of electronic and thermal Energies -564.898273 Eh
Sum of electronic and thermal Enthalpies -564.897329 Eh
Sum of electronic and thermal Free Energies -564.944736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3330 3.6016 0.0675 3.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1050 -69.5978 -70.4714 -5.0185 -0.8366 0.0582

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