GENERAL INFO

Title: 000057966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 O 3
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: -639.136612150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4910 -5.8471 2.9854 7.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5658 -78.8814 -70.1647 9.7096 4.1048 -2.3406

JOB |

Energies

Energy Value Units
SCF Done: -639.136604696 Eh
Zero-point correction 0.143532 Eh
Thermal correction to Energy 0.156569 Eh
Thermal correction to Enthalpy 0.157513 Eh
Thermal correction to Gibbs Free Energy 0.102176 Eh
Sum of electronic and zero-point Energies -638.993073 Eh
Sum of electronic and thermal Energies -638.980036 Eh
Sum of electronic and thermal Enthalpies -638.979092 Eh
Sum of electronic and thermal Free Energies -639.034429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8784 -4.7529 4.2024 7.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2244 -80.0866 -69.7966 9.1969 2.1274 1.7379

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