GENERAL INFO

Title: 000284197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O5
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: -967.417115727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 7.2017 0.0008 7.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9130 -138.9375 -111.9330 -0.0008 -0.0020 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -967.417115726 Eh
Zero-point correction 0.262850 Eh
Thermal correction to Energy 0.282715 Eh
Thermal correction to Enthalpy 0.283659 Eh
Thermal correction to Gibbs Free Energy 0.211087 Eh
Sum of electronic and zero-point Energies -967.154266 Eh
Sum of electronic and thermal Energies -967.134401 Eh
Sum of electronic and thermal Enthalpies -967.133457 Eh
Sum of electronic and thermal Free Energies -967.206028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.2017 -0.0008 7.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9131 -141.1521 -111.9330 0.0000 0.0020 -0.0043

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