GENERAL INFO

Title: 000208119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 3
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: -834.356403752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4291 -6.3918 1.5947 9.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3651 -112.6021 -100.8094 6.5248 -1.2951 -0.5401

JOB |

Energies

Energy Value Units
SCF Done: -834.356378261 Eh
Zero-point correction 0.265509 Eh
Thermal correction to Energy 0.283791 Eh
Thermal correction to Enthalpy 0.284735 Eh
Thermal correction to Gibbs Free Energy 0.216485 Eh
Sum of electronic and zero-point Energies -834.090869 Eh
Sum of electronic and thermal Energies -834.072587 Eh
Sum of electronic and thermal Enthalpies -834.071643 Eh
Sum of electronic and thermal Free Energies -834.139893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4527 6.5402 -0.5555 9.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5849 -112.8500 -101.2265 -5.6564 0.3016 -2.3120

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