GENERAL INFO

Title: 000268571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O2
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: -759.175821915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5716 -2.7743 1.4590 6.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2194 -89.4059 -100.2459 14.8299 -7.5207 2.3653

JOB |

Energies

Energy Value Units
SCF Done: -759.175857053 Eh
Zero-point correction 0.263977 Eh
Thermal correction to Energy 0.279821 Eh
Thermal correction to Enthalpy 0.280766 Eh
Thermal correction to Gibbs Free Energy 0.220127 Eh
Sum of electronic and zero-point Energies -758.911880 Eh
Sum of electronic and thermal Energies -758.896036 Eh
Sum of electronic and thermal Enthalpies -758.895092 Eh
Sum of electronic and thermal Free Energies -758.955730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4686 3.2842 0.4250 6.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9809 -91.8648 -96.6281 16.4209 0.9280 -4.9838

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