GENERAL INFO

Title: 000253227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158450
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: -683.994509465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2665 3.8171 5.3034 9.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4534 -100.1956 -98.8033 -18.7464 -27.6807 -9.3952

JOB |

Energies

Energy Value Units
SCF Done: -683.994496647 Eh
Zero-point correction 0.254837 Eh
Thermal correction to Energy 0.271130 Eh
Thermal correction to Enthalpy 0.272074 Eh
Thermal correction to Gibbs Free Energy 0.209992 Eh
Sum of electronic and zero-point Energies -683.739660 Eh
Sum of electronic and thermal Energies -683.723367 Eh
Sum of electronic and thermal Enthalpies -683.722423 Eh
Sum of electronic and thermal Free Energies -683.784505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6311 4.4566 -1.0699 9.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3322 -85.7700 -91.6944 -26.9136 3.4315 1.5710

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