GENERAL INFO

Title: 000057965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 O 2
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: -564.002621532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4848 -1.7287 -0.9247 2.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3774 -75.8249 -58.5533 1.3970 -18.9491 2.9966

JOB |

Energies

Energy Value Units
SCF Done: -564.002616271 Eh
Zero-point correction 0.139937 Eh
Thermal correction to Energy 0.151866 Eh
Thermal correction to Enthalpy 0.152810 Eh
Thermal correction to Gibbs Free Energy 0.099487 Eh
Sum of electronic and zero-point Energies -563.862679 Eh
Sum of electronic and thermal Energies -563.850750 Eh
Sum of electronic and thermal Enthalpies -563.849806 Eh
Sum of electronic and thermal Free Energies -563.903129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6958 1.6417 -0.6909 2.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1528 -75.3818 -59.1020 -0.7701 19.2297 -2.9183

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