GENERAL INFO

Title: 000253267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N4O3
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: -599.846144881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 6.7123 -0.3974 6.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2091 -64.9440 -59.1173 -0.0701 -0.0446 1.0685

JOB |

Energies

Energy Value Units
SCF Done: -599.846147863 Eh
Zero-point correction 0.116481 Eh
Thermal correction to Energy 0.126661 Eh
Thermal correction to Enthalpy 0.127605 Eh
Thermal correction to Gibbs Free Energy 0.078767 Eh
Sum of electronic and zero-point Energies -599.729666 Eh
Sum of electronic and thermal Energies -599.719487 Eh
Sum of electronic and thermal Enthalpies -599.718542 Eh
Sum of electronic and thermal Free Energies -599.767381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 6.7187 -0.2682 6.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2095 -65.7212 -59.0808 0.0003 0.0004 1.0025

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