GENERAL INFO

Title: 000251092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4O3
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: -639.320705606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2548 2.9041 1.3496 4.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8506 -85.0546 -64.4295 -1.1075 8.8287 1.0055

JOB |

Energies

Energy Value Units
SCF Done: -639.320714405 Eh
Zero-point correction 0.148797 Eh
Thermal correction to Energy 0.160457 Eh
Thermal correction to Enthalpy 0.161401 Eh
Thermal correction to Gibbs Free Energy 0.111373 Eh
Sum of electronic and zero-point Energies -639.171917 Eh
Sum of electronic and thermal Energies -639.160257 Eh
Sum of electronic and thermal Enthalpies -639.159313 Eh
Sum of electronic and thermal Free Energies -639.209341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2662 2.9689 -1.1701 4.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0615 -84.9555 -65.4699 0.6025 8.4762 -1.1507

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