GENERAL INFO

Title: 000295878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186696
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: -488.968784147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0476 -0.6679 -0.7677 1.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3127 -55.1020 -58.5447 -4.1258 0.4130 1.0190

JOB |

Energies

Energy Value Units
SCF Done: -488.968756089 Eh
Zero-point correction 0.141030 Eh
Thermal correction to Energy 0.150275 Eh
Thermal correction to Enthalpy 0.151219 Eh
Thermal correction to Gibbs Free Energy 0.107241 Eh
Sum of electronic and zero-point Energies -488.827726 Eh
Sum of electronic and thermal Energies -488.818481 Eh
Sum of electronic and thermal Enthalpies -488.817537 Eh
Sum of electronic and thermal Free Energies -488.861515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0707 0.7620 0.6724 1.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9740 -54.4611 -58.6267 4.2728 -1.1783 0.2369

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