GENERAL INFO

Title: 000049979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -699.513316664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1440 -2.9313 0.7025 3.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2864 -72.2510 -84.0245 -3.6609 -6.4266 -5.0142

JOB |

Energies

Energy Value Units
SCF Done: -699.513276349 Eh
Zero-point correction 0.182884 Eh
Thermal correction to Energy 0.197412 Eh
Thermal correction to Enthalpy 0.198356 Eh
Thermal correction to Gibbs Free Energy 0.140458 Eh
Sum of electronic and zero-point Energies -699.330392 Eh
Sum of electronic and thermal Energies -699.315865 Eh
Sum of electronic and thermal Enthalpies -699.314920 Eh
Sum of electronic and thermal Free Energies -699.372819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9568 -3.0531 0.4013 3.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8186 -71.8912 -84.9838 -2.5529 -6.4294 -4.0194

Report data Creative Commons License
This HTML file Creative Commons License