GENERAL INFO

Title: 000179547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -564.597616247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9209 0.0025 0.8630 2.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0135 -64.4170 -53.8543 -0.0083 -0.9432 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -564.597619099 Eh
Zero-point correction 0.092111 Eh
Thermal correction to Energy 0.100865 Eh
Thermal correction to Enthalpy 0.101809 Eh
Thermal correction to Gibbs Free Energy 0.057965 Eh
Sum of electronic and zero-point Energies -564.505508 Eh
Sum of electronic and thermal Energies -564.496754 Eh
Sum of electronic and thermal Enthalpies -564.495810 Eh
Sum of electronic and thermal Free Energies -564.539654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9367 0.0000 0.8271 2.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0167 -64.4171 -53.8391 0.0001 0.6335 0.0005

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