GENERAL INFO

Title: 000211788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O3
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: -716.468666185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4821 -3.3838 -0.8026 3.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6195 -87.7423 -78.4691 18.8688 3.1245 1.5090

JOB |

Energies

Energy Value Units
SCF Done: -716.468611808 Eh
Zero-point correction 0.180556 Eh
Thermal correction to Energy 0.194311 Eh
Thermal correction to Enthalpy 0.195256 Eh
Thermal correction to Gibbs Free Energy 0.138986 Eh
Sum of electronic and zero-point Energies -716.288056 Eh
Sum of electronic and thermal Energies -716.274300 Eh
Sum of electronic and thermal Enthalpies -716.273356 Eh
Sum of electronic and thermal Free Energies -716.329626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0407 3.0631 0.8634 3.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2267 -82.1633 -78.2064 -18.8880 -3.7193 2.1759

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