GENERAL INFO

Title: 000274891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9N3O4
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: -622.147760265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7463 -2.7264 -3.1675 5.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7372 -60.3969 -69.7795 6.1491 -2.5385 1.9966

JOB |

Energies

Energy Value Units
SCF Done: -622.147744467 Eh
Zero-point correction 0.149908 Eh
Thermal correction to Energy 0.162440 Eh
Thermal correction to Enthalpy 0.163384 Eh
Thermal correction to Gibbs Free Energy 0.109134 Eh
Sum of electronic and zero-point Energies -621.997836 Eh
Sum of electronic and thermal Energies -621.985305 Eh
Sum of electronic and thermal Enthalpies -621.984361 Eh
Sum of electronic and thermal Free Energies -622.038611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0866 -3.1151 -2.4047 5.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4025 -68.2470 -62.1787 -0.0105 -6.1074 1.6770

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