GENERAL INFO

Title: 000270478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O5
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: -929.275016504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1730 -2.1290 3.1399 4.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4896 -108.1339 -101.1101 1.9125 -0.5908 -0.6725

JOB |

Energies

Energy Value Units
SCF Done: -929.275000443 Eh
Zero-point correction 0.257640 Eh
Thermal correction to Energy 0.275475 Eh
Thermal correction to Enthalpy 0.276419 Eh
Thermal correction to Gibbs Free Energy 0.211660 Eh
Sum of electronic and zero-point Energies -929.017361 Eh
Sum of electronic and thermal Energies -928.999526 Eh
Sum of electronic and thermal Enthalpies -928.998581 Eh
Sum of electronic and thermal Free Energies -929.063340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0328 3.7291 1.1652 4.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5277 -104.1196 -104.5832 0.9497 -1.2902 3.5027

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