GENERAL INFO

Title: 000134880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -619.900765940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4790 0.0768 1.1473 1.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3235 -68.8791 -64.4133 -0.0113 -1.9300 0.2918

JOB |

Energies

Energy Value Units
SCF Done: -619.900775174 Eh
Zero-point correction 0.107975 Eh
Thermal correction to Energy 0.118118 Eh
Thermal correction to Enthalpy 0.119062 Eh
Thermal correction to Gibbs Free Energy 0.072811 Eh
Sum of electronic and zero-point Energies -619.792800 Eh
Sum of electronic and thermal Energies -619.782657 Eh
Sum of electronic and thermal Enthalpies -619.781713 Eh
Sum of electronic and thermal Free Energies -619.827964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7107 -0.0106 -0.7629 1.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9890 -68.8993 -63.5142 -0.0252 2.2591 -0.0373

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