GENERAL INFO

Title: 000295894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3O3
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: -544.772555359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2941 -2.1503 0.8225 3.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4524 -66.1597 -54.8000 -1.9516 1.6978 2.9320

JOB |

Energies

Energy Value Units
SCF Done: -544.772557102 Eh
Zero-point correction 0.105459 Eh
Thermal correction to Energy 0.114077 Eh
Thermal correction to Enthalpy 0.115021 Eh
Thermal correction to Gibbs Free Energy 0.071501 Eh
Sum of electronic and zero-point Energies -544.667098 Eh
Sum of electronic and thermal Energies -544.658480 Eh
Sum of electronic and thermal Enthalpies -544.657536 Eh
Sum of electronic and thermal Free Energies -544.701056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2525 2.1674 0.8903 3.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8006 -65.7942 -55.2325 -1.8846 -1.7802 -3.7643

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