GENERAL INFO

Title: 000284754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N4O
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: -490.054479256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2419 6.0231 -2.1899 6.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0525 -59.1642 -55.5290 -4.4356 1.7365 2.2200

JOB |

Energies

Energy Value Units
SCF Done: -490.054492577 Eh
Zero-point correction 0.158566 Eh
Thermal correction to Energy 0.169278 Eh
Thermal correction to Enthalpy 0.170222 Eh
Thermal correction to Gibbs Free Energy 0.121991 Eh
Sum of electronic and zero-point Energies -489.895927 Eh
Sum of electronic and thermal Energies -489.885215 Eh
Sum of electronic and thermal Enthalpies -489.884271 Eh
Sum of electronic and thermal Free Energies -489.932502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0387 5.2259 3.8253 6.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0178 -58.1578 -57.9488 4.2167 3.9342 -3.6555

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