GENERAL INFO

Title: 000143468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 4 O 8
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: -974.149437732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3674 -0.2358 0.0006 0.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3934 -107.9646 -92.3622 2.5298 3.7265 -0.2856

JOB |

Energies

Energy Value Units
SCF Done: -974.149427729 Eh
Zero-point correction 0.111926 Eh
Thermal correction to Energy 0.127252 Eh
Thermal correction to Enthalpy 0.128196 Eh
Thermal correction to Gibbs Free Energy 0.065511 Eh
Sum of electronic and zero-point Energies -974.037502 Eh
Sum of electronic and thermal Energies -974.022176 Eh
Sum of electronic and thermal Enthalpies -974.021231 Eh
Sum of electronic and thermal Free Energies -974.083917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4357 0.0251 0.0168 0.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6193 -103.2892 -92.8586 -5.7202 -3.5110 1.9524

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