GENERAL INFO

Title: 000294684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O5
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: -966.214654954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4521 4.4737 1.4115 5.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6825 -103.8923 -110.0738 12.0576 3.4826 0.8121

JOB |

Energies

Energy Value Units
SCF Done: -966.214657007 Eh
Zero-point correction 0.239080 Eh
Thermal correction to Energy 0.258288 Eh
Thermal correction to Enthalpy 0.259232 Eh
Thermal correction to Gibbs Free Energy 0.189682 Eh
Sum of electronic and zero-point Energies -965.975577 Eh
Sum of electronic and thermal Energies -965.956369 Eh
Sum of electronic and thermal Enthalpies -965.955425 Eh
Sum of electronic and thermal Free Energies -966.024975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9354 -4.4039 0.0520 5.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7003 -107.1792 -109.9631 -11.6195 -0.2464 0.0174

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