GENERAL INFO

Title: 000240034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O3
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: -529.847251588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7582 -4.5918 1.2254 5.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3283 -57.6534 -58.2230 -15.4981 3.6982 0.8281

JOB |

Energies

Energy Value Units
SCF Done: -529.847248755 Eh
Zero-point correction 0.133508 Eh
Thermal correction to Energy 0.143877 Eh
Thermal correction to Enthalpy 0.144821 Eh
Thermal correction to Gibbs Free Energy 0.096767 Eh
Sum of electronic and zero-point Energies -529.713740 Eh
Sum of electronic and thermal Energies -529.703372 Eh
Sum of electronic and thermal Enthalpies -529.702428 Eh
Sum of electronic and thermal Free Energies -529.750482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6751 4.7825 0.0110 5.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7774 -58.1317 -57.7718 -15.9647 -0.0085 -0.0053

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