GENERAL INFO

Title: 000123935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -778.093737569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8195 3.0618 -5.5160 6.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1161 -96.9896 -89.0732 -5.6237 -8.7109 -3.5018

JOB |

Energies

Energy Value Units
SCF Done: -778.093723603 Eh
Zero-point correction 0.241304 Eh
Thermal correction to Energy 0.258727 Eh
Thermal correction to Enthalpy 0.259672 Eh
Thermal correction to Gibbs Free Energy 0.192355 Eh
Sum of electronic and zero-point Energies -777.852420 Eh
Sum of electronic and thermal Energies -777.834996 Eh
Sum of electronic and thermal Enthalpies -777.834052 Eh
Sum of electronic and thermal Free Energies -777.901368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9404 3.3947 -5.2516 6.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2265 -96.3880 -91.3051 -4.5826 -8.6340 -3.9061

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