GENERAL INFO

Title: 000290244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -717.537278013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 2.7451 -0.3780 3.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0045 -87.7456 -88.8568 -25.7950 4.8238 -0.6533

JOB |

Energies

Energy Value Units
SCF Done: -717.537290777 Eh
Zero-point correction 0.188049 Eh
Thermal correction to Energy 0.202619 Eh
Thermal correction to Enthalpy 0.203563 Eh
Thermal correction to Gibbs Free Energy 0.145678 Eh
Sum of electronic and zero-point Energies -717.349241 Eh
Sum of electronic and thermal Energies -717.334672 Eh
Sum of electronic and thermal Enthalpies -717.333728 Eh
Sum of electronic and thermal Free Energies -717.391613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8394 -2.8180 0.0267 3.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6484 -90.0988 -89.0692 26.4602 0.0651 0.0672

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