GENERAL INFO

Title: 000283976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O
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: -528.127641813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5525 -1.1393 -0.0590 1.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7332 -78.6366 -63.9663 7.3569 -0.3134 -0.2133

JOB |

Energies

Energy Value Units
SCF Done: -528.127647412 Eh
Zero-point correction 0.164278 Eh
Thermal correction to Energy 0.175424 Eh
Thermal correction to Enthalpy 0.176368 Eh
Thermal correction to Gibbs Free Energy 0.127154 Eh
Sum of electronic and zero-point Energies -527.963369 Eh
Sum of electronic and thermal Energies -527.952224 Eh
Sum of electronic and thermal Enthalpies -527.951280 Eh
Sum of electronic and thermal Free Energies -528.000493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5600 -1.1303 0.0207 1.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4688 -78.6323 -63.9732 -7.4599 -0.0353 -0.0027

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