GENERAL INFO

Title: 000141195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 N 3 O 4
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: -504.256775308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1307 -3.5847 -0.1003 3.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9845 -44.1850 -43.6291 -0.1414 -0.6381 0.8272

JOB |

Energies

Energy Value Units
SCF Done: -504.256777436 Eh
Zero-point correction 0.063547 Eh
Thermal correction to Energy 0.071821 Eh
Thermal correction to Enthalpy 0.072765 Eh
Thermal correction to Gibbs Free Energy 0.029192 Eh
Sum of electronic and zero-point Energies -504.193230 Eh
Sum of electronic and thermal Energies -504.184957 Eh
Sum of electronic and thermal Enthalpies -504.184013 Eh
Sum of electronic and thermal Free Energies -504.227585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1507 3.5764 -0.2522 3.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9903 -44.6100 -43.5463 -0.0753 0.6033 -0.8605

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