GENERAL INFO

Title: 000043580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -432.567020602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3286 -1.9217 2.4357 3.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9271 -45.1768 -45.3740 0.7689 -2.6040 0.5111

JOB |

Energies

Energy Value Units
SCF Done: -432.567025908 Eh
Zero-point correction 0.048789 Eh
Thermal correction to Energy 0.055462 Eh
Thermal correction to Enthalpy 0.056406 Eh
Thermal correction to Gibbs Free Energy 0.016658 Eh
Sum of electronic and zero-point Energies -432.518237 Eh
Sum of electronic and thermal Energies -432.511564 Eh
Sum of electronic and thermal Enthalpies -432.510620 Eh
Sum of electronic and thermal Free Energies -432.550368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3869 -3.3173 -0.0434 4.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2575 -45.8313 -44.7337 1.6908 0.0185 0.0085

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