GENERAL INFO

Title: 000125315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 4
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: -776.822947193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1834 0.9537 0.0924 3.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6140 -85.9146 -96.0048 -4.0234 -9.9336 -6.4005

JOB |

Energies

Energy Value Units
SCF Done: -776.822896787 Eh
Zero-point correction 0.219065 Eh
Thermal correction to Energy 0.234208 Eh
Thermal correction to Enthalpy 0.235152 Eh
Thermal correction to Gibbs Free Energy 0.174870 Eh
Sum of electronic and zero-point Energies -776.603831 Eh
Sum of electronic and thermal Energies -776.588689 Eh
Sum of electronic and thermal Enthalpies -776.587745 Eh
Sum of electronic and thermal Free Energies -776.648027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3185 0.0802 -0.1821 3.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4883 -101.3799 -83.5458 -8.2860 0.6881 -4.3337

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