GENERAL INFO

Title: 000233718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O2
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: -717.583358023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7419 -0.5338 3.7382 5.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2616 -91.6182 -80.0420 0.3992 8.5297 0.9346

JOB |

Energies

Energy Value Units
SCF Done: -717.583371434 Eh
Zero-point correction 0.191212 Eh
Thermal correction to Energy 0.204503 Eh
Thermal correction to Enthalpy 0.205447 Eh
Thermal correction to Gibbs Free Energy 0.149967 Eh
Sum of electronic and zero-point Energies -717.392159 Eh
Sum of electronic and thermal Energies -717.378869 Eh
Sum of electronic and thermal Enthalpies -717.377925 Eh
Sum of electronic and thermal Free Energies -717.433405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6209 3.8695 0.4211 5.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9497 -78.6389 -91.7016 7.1412 0.0853 -1.1886

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