GENERAL INFO

Title: 000258612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6N4O2
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: -486.771792817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0656 0.3631 0.0304 6.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1666 -52.5521 -54.8501 5.7583 -0.7154 -0.2640

JOB |

Energies

Energy Value Units
SCF Done: -486.771793020 Eh
Zero-point correction 0.108309 Eh
Thermal correction to Energy 0.117836 Eh
Thermal correction to Enthalpy 0.118780 Eh
Thermal correction to Gibbs Free Energy 0.073414 Eh
Sum of electronic and zero-point Energies -486.663484 Eh
Sum of electronic and thermal Energies -486.653957 Eh
Sum of electronic and thermal Enthalpies -486.653013 Eh
Sum of electronic and thermal Free Energies -486.698379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0664 0.3486 0.0162 6.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0031 -52.5476 -54.8743 -5.6560 -0.0492 -0.0218

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