GENERAL INFO

Title: 000289388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O5
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: -796.615953386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1327 0.5922 1.7083 4.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9988 -86.0060 -89.9324 -11.9441 -10.5081 2.6757

JOB |

Energies

Energy Value Units
SCF Done: -796.615904496 Eh
Zero-point correction 0.206366 Eh
Thermal correction to Energy 0.221711 Eh
Thermal correction to Enthalpy 0.222656 Eh
Thermal correction to Gibbs Free Energy 0.160669 Eh
Sum of electronic and zero-point Energies -796.409538 Eh
Sum of electronic and thermal Energies -796.394193 Eh
Sum of electronic and thermal Enthalpies -796.393249 Eh
Sum of electronic and thermal Free Energies -796.455236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2826 1.4147 -0.0528 4.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3288 -83.7247 -90.3080 14.5481 4.7419 1.9778

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