GENERAL INFO

Title: 000126218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 O 3
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: -528.685993666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4015 -0.5587 -0.2973 5.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7627 -68.6499 -58.1741 -7.6573 -0.8991 0.5922

JOB |

Energies

Energy Value Units
SCF Done: -528.685994175 Eh
Zero-point correction 0.115112 Eh
Thermal correction to Energy 0.124663 Eh
Thermal correction to Enthalpy 0.125608 Eh
Thermal correction to Gibbs Free Energy 0.079421 Eh
Sum of electronic and zero-point Energies -528.570882 Eh
Sum of electronic and thermal Energies -528.561331 Eh
Sum of electronic and thermal Enthalpies -528.560387 Eh
Sum of electronic and thermal Free Energies -528.606573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4184 -0.4659 0.0066 5.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2777 -68.9116 -58.2304 7.2060 -0.0184 -0.0067

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