GENERAL INFO

Title: 000238868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O5
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: -929.299905083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3185 1.0440 1.2161 2.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1112 -122.5818 -105.6672 0.9168 10.5158 -2.0207

JOB |

Energies

Energy Value Units
SCF Done: -929.299944025 Eh
Zero-point correction 0.257867 Eh
Thermal correction to Energy 0.276633 Eh
Thermal correction to Enthalpy 0.277577 Eh
Thermal correction to Gibbs Free Energy 0.208394 Eh
Sum of electronic and zero-point Energies -929.042077 Eh
Sum of electronic and thermal Energies -929.023311 Eh
Sum of electronic and thermal Enthalpies -929.022367 Eh
Sum of electronic and thermal Free Energies -929.091550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8669 -0.6268 -1.7783 2.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4923 -115.0711 -113.7538 8.0051 -6.5325 -7.7429

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