GENERAL INFO

Title: 000255080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O6
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: -1120.99581583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1308 -4.9928 -0.8578 6.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1807 -135.4417 -127.3426 -12.2397 0.4538 -7.8265

JOB |

Energies

Energy Value Units
SCF Done: -1120.99580926 Eh
Zero-point correction 0.326963 Eh
Thermal correction to Energy 0.347746 Eh
Thermal correction to Enthalpy 0.348690 Eh
Thermal correction to Gibbs Free Energy 0.276470 Eh
Sum of electronic and zero-point Energies -1120.668846 Eh
Sum of electronic and thermal Energies -1120.648063 Eh
Sum of electronic and thermal Enthalpies -1120.647119 Eh
Sum of electronic and thermal Free Energies -1120.719339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1892 -5.0159 -0.1285 6.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5938 -139.2563 -124.7155 11.7183 4.8194 3.1143

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