GENERAL INFO

Title: 000241440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O4
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: -776.857342368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1124 0.4913 -3.6976 3.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6648 -102.1515 -78.7263 1.1373 0.1529 5.4109

JOB |

Energies

Energy Value Units
SCF Done: -776.857314563 Eh
Zero-point correction 0.221154 Eh
Thermal correction to Energy 0.236434 Eh
Thermal correction to Enthalpy 0.237378 Eh
Thermal correction to Gibbs Free Energy 0.177253 Eh
Sum of electronic and zero-point Energies -776.636160 Eh
Sum of electronic and thermal Energies -776.620881 Eh
Sum of electronic and thermal Enthalpies -776.619937 Eh
Sum of electronic and thermal Free Energies -776.680062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0723 1.3286 -3.4862 3.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4038 -92.5127 -88.5428 2.6599 -0.4906 -12.9486

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