GENERAL INFO

Title: 000126924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 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: -565.707736902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1001 -0.1660 -1.0692 1.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0479 -68.0514 -59.7561 5.1460 1.4988 -3.1293

JOB |

Energies

Energy Value Units
SCF Done: -565.707749514 Eh
Zero-point correction 0.109473 Eh
Thermal correction to Energy 0.120110 Eh
Thermal correction to Enthalpy 0.121054 Eh
Thermal correction to Gibbs Free Energy 0.071766 Eh
Sum of electronic and zero-point Energies -565.598277 Eh
Sum of electronic and thermal Energies -565.587640 Eh
Sum of electronic and thermal Enthalpies -565.586696 Eh
Sum of electronic and thermal Free Energies -565.635984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0860 -0.3789 -1.0145 1.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2153 -68.7803 -58.8148 5.6883 0.5535 -1.1567

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