GENERAL INFO

Title: 000290685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4O2
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: -563.997505528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4184 0.5947 0.3482 10.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1267 -61.1989 -64.4915 0.5722 -0.0285 0.8585

JOB |

Energies

Energy Value Units
SCF Done: -563.997513803 Eh
Zero-point correction 0.142486 Eh
Thermal correction to Energy 0.153235 Eh
Thermal correction to Enthalpy 0.154179 Eh
Thermal correction to Gibbs Free Energy 0.105624 Eh
Sum of electronic and zero-point Energies -563.855027 Eh
Sum of electronic and thermal Energies -563.844279 Eh
Sum of electronic and thermal Enthalpies -563.843334 Eh
Sum of electronic and thermal Free Energies -563.891890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3874 1.0571 0.0606 10.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3195 -61.3559 -64.5752 1.8026 -0.1110 0.7005

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