GENERAL INFO

Title: 000236128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O3
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: -701.725116988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9749 -1.7761 -4.4924 5.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2370 -89.5139 -78.7955 -8.0020 -3.4922 -3.8831

JOB |

Energies

Energy Value Units
SCF Done: -701.725105493 Eh
Zero-point correction 0.216814 Eh
Thermal correction to Energy 0.230887 Eh
Thermal correction to Enthalpy 0.231831 Eh
Thermal correction to Gibbs Free Energy 0.175369 Eh
Sum of electronic and zero-point Energies -701.508291 Eh
Sum of electronic and thermal Energies -701.494218 Eh
Sum of electronic and thermal Enthalpies -701.493274 Eh
Sum of electronic and thermal Free Energies -701.549737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0058 -0.4512 -4.7967 5.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0802 -83.3173 -84.7196 -4.4461 6.7827 6.3820

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