GENERAL INFO

Title: 000265696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4O
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: -488.963832695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3280 0.2733 0.0057 1.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6818 -54.3286 -62.2638 18.1086 -0.0010 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -488.963826534 Eh
Zero-point correction 0.139764 Eh
Thermal correction to Energy 0.149805 Eh
Thermal correction to Enthalpy 0.150749 Eh
Thermal correction to Gibbs Free Energy 0.104403 Eh
Sum of electronic and zero-point Energies -488.824062 Eh
Sum of electronic and thermal Energies -488.814021 Eh
Sum of electronic and thermal Enthalpies -488.813077 Eh
Sum of electronic and thermal Free Energies -488.859424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3365 0.2283 -0.0073 1.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5583 -55.5631 -62.2639 -17.7839 0.0092 -0.0231

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