GENERAL INFO

Title: 000011557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 1 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: -433.051796735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0266 2.1444 0.6439 3.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0679 -41.5122 -41.1866 -3.5717 -0.5807 -0.7790

JOB |

Energies

Energy Value Units
SCF Done: -433.051797452 Eh
Zero-point correction 0.059136 Eh
Thermal correction to Energy 0.065985 Eh
Thermal correction to Enthalpy 0.066930 Eh
Thermal correction to Gibbs Free Energy 0.026853 Eh
Sum of electronic and zero-point Energies -432.992662 Eh
Sum of electronic and thermal Energies -432.985812 Eh
Sum of electronic and thermal Enthalpies -432.984868 Eh
Sum of electronic and thermal Free Energies -433.024944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3368 -1.9132 0.0025 3.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1876 -42.9045 -40.7851 -2.2098 0.0114 -0.0457

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