GENERAL INFO

Title: 000228461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O3
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: -567.895676916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3630 0.8955 -0.9792 4.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0415 -77.3203 -62.9458 -18.2552 4.0082 -0.0514

JOB |

Energies

Energy Value Units
SCF Done: -567.895684815 Eh
Zero-point correction 0.143083 Eh
Thermal correction to Energy 0.153330 Eh
Thermal correction to Enthalpy 0.154274 Eh
Thermal correction to Gibbs Free Energy 0.107109 Eh
Sum of electronic and zero-point Energies -567.752602 Eh
Sum of electronic and thermal Energies -567.742355 Eh
Sum of electronic and thermal Enthalpies -567.741411 Eh
Sum of electronic and thermal Free Energies -567.788576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3981 0.1531 -1.1947 4.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8562 -84.8618 -62.9743 -9.9104 -2.9249 3.0821

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