GENERAL INFO

Title: 000281660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191775
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: -701.732516304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6723 2.3860 -3.9952 4.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8674 -81.0219 -84.8884 -11.2302 5.8621 4.6577

JOB |

Energies

Energy Value Units
SCF Done: -701.732552625 Eh
Zero-point correction 0.215939 Eh
Thermal correction to Energy 0.230551 Eh
Thermal correction to Enthalpy 0.231496 Eh
Thermal correction to Gibbs Free Energy 0.172029 Eh
Sum of electronic and zero-point Energies -701.516614 Eh
Sum of electronic and thermal Energies -701.502001 Eh
Sum of electronic and thermal Enthalpies -701.501057 Eh
Sum of electronic and thermal Free Energies -701.560524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8572 3.1998 3.6711 4.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9302 -86.1260 -82.2109 11.0628 2.9425 -5.8163

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