GENERAL INFO

Title: 000242654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O
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: -684.021716143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3634 -6.4743 -2.3111 11.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9661 -81.2928 -92.5034 -22.6381 -4.6895 -1.5201

JOB |

Energies

Energy Value Units
SCF Done: -684.021693984 Eh
Zero-point correction 0.259888 Eh
Thermal correction to Energy 0.274434 Eh
Thermal correction to Enthalpy 0.275379 Eh
Thermal correction to Gibbs Free Energy 0.217346 Eh
Sum of electronic and zero-point Energies -683.761806 Eh
Sum of electronic and thermal Energies -683.747260 Eh
Sum of electronic and thermal Enthalpies -683.746315 Eh
Sum of electronic and thermal Free Energies -683.804348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2480 6.8815 -1.4313 11.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3684 -83.3327 -91.9113 -24.9830 1.7842 2.0293

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