GENERAL INFO

Title: 000043503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -566.962639234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2262 -0.2110 0.0012 1.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1079 -67.3647 -58.6046 -4.8603 -0.0008 -0.8224

JOB |

Energies

Energy Value Units
SCF Done: -566.962628245 Eh
Zero-point correction 0.134511 Eh
Thermal correction to Energy 0.145983 Eh
Thermal correction to Enthalpy 0.146927 Eh
Thermal correction to Gibbs Free Energy 0.093444 Eh
Sum of electronic and zero-point Energies -566.828117 Eh
Sum of electronic and thermal Energies -566.816645 Eh
Sum of electronic and thermal Enthalpies -566.815701 Eh
Sum of electronic and thermal Free Energies -566.869185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2290 -0.1938 0.0057 1.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0796 -67.5709 -58.5386 4.4636 0.0880 -0.0284

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