GENERAL INFO

Title: 000115372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 O 2
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: -719.874567654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7340 -0.3300 -0.3677 3.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6392 -90.1484 -95.1723 -7.5271 0.1807 -6.3839

JOB |

Energies

Energy Value Units
SCF Done: -719.874555120 Eh
Zero-point correction 0.231896 Eh
Thermal correction to Energy 0.247805 Eh
Thermal correction to Enthalpy 0.248749 Eh
Thermal correction to Gibbs Free Energy 0.187971 Eh
Sum of electronic and zero-point Energies -719.642659 Eh
Sum of electronic and thermal Energies -719.626750 Eh
Sum of electronic and thermal Enthalpies -719.625806 Eh
Sum of electronic and thermal Free Energies -719.686585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7622 -0.1678 -0.0651 3.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0225 -92.3576 -93.5914 5.0132 -4.3768 -7.2513

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