GENERAL INFO

Title: 000193861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11N3O4
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: -661.458974122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6906 1.8682 1.8240 4.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3679 -69.7280 -73.1733 -10.6453 5.7834 -1.2203

JOB |

Energies

Energy Value Units
SCF Done: -661.458940305 Eh
Zero-point correction 0.179003 Eh
Thermal correction to Energy 0.192892 Eh
Thermal correction to Enthalpy 0.193836 Eh
Thermal correction to Gibbs Free Energy 0.137115 Eh
Sum of electronic and zero-point Energies -661.279938 Eh
Sum of electronic and thermal Energies -661.266049 Eh
Sum of electronic and thermal Enthalpies -661.265105 Eh
Sum of electronic and thermal Free Energies -661.321826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0541 1.5679 1.2426 4.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0269 -72.6202 -73.2121 -7.3410 3.5523 -0.4023

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