GENERAL INFO

Title: 000282122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O6
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: -1119.80406851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4872 -3.5494 -0.6864 4.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0330 -121.8895 -127.1592 -15.4725 -1.0113 -6.3507

JOB |

Energies

Energy Value Units
SCF Done: -1119.80408126 Eh
Zero-point correction 0.301261 Eh
Thermal correction to Energy 0.322850 Eh
Thermal correction to Enthalpy 0.323794 Eh
Thermal correction to Gibbs Free Energy 0.248614 Eh
Sum of electronic and zero-point Energies -1119.502820 Eh
Sum of electronic and thermal Energies -1119.481231 Eh
Sum of electronic and thermal Enthalpies -1119.480287 Eh
Sum of electronic and thermal Free Energies -1119.555467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4198 -3.1020 -1.9436 4.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3176 -117.7658 -131.1195 -14.2730 -6.2534 -3.6127

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