GENERAL INFO

Title: 000087983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56792
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: -566.921284829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5116 -3.4346 0.1543 3.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5633 -64.7674 -55.6941 -0.3791 -0.9292 0.2681

JOB |

Energies

Energy Value Units
SCF Done: -566.921295390 Eh
Zero-point correction 0.133632 Eh
Thermal correction to Energy 0.144640 Eh
Thermal correction to Enthalpy 0.145584 Eh
Thermal correction to Gibbs Free Energy 0.095237 Eh
Sum of electronic and zero-point Energies -566.787664 Eh
Sum of electronic and thermal Energies -566.776655 Eh
Sum of electronic and thermal Enthalpies -566.775711 Eh
Sum of electronic and thermal Free Energies -566.826058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5295 -3.0906 1.4878 3.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6288 -63.2799 -57.4486 -0.8793 -0.4773 3.6357

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