GENERAL INFO

Title: 000278407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N5O5
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: -1155.23519941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9202 6.8220 -3.2703 7.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6504 -156.0181 -133.1843 8.5648 -9.7917 -6.7497

JOB |

Energies

Energy Value Units
SCF Done: -1155.23525200 Eh
Zero-point correction 0.332957 Eh
Thermal correction to Energy 0.354092 Eh
Thermal correction to Enthalpy 0.355036 Eh
Thermal correction to Gibbs Free Energy 0.282633 Eh
Sum of electronic and zero-point Energies -1154.902295 Eh
Sum of electronic and thermal Energies -1154.881160 Eh
Sum of electronic and thermal Enthalpies -1154.880216 Eh
Sum of electronic and thermal Free Energies -1154.952619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7624 -6.8829 3.1820 7.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4075 -154.9896 -132.9702 -8.6025 9.4375 -7.6747

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