GENERAL INFO

Title: 000266347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N6O5
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: -1131.99511202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1871 0.4254 1.2214 12.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3250 -106.8934 -114.5906 -18.8244 10.6317 7.5756

JOB |

Energies

Energy Value Units
SCF Done: -1131.99506194 Eh
Zero-point correction 0.291386 Eh
Thermal correction to Energy 0.312758 Eh
Thermal correction to Enthalpy 0.313702 Eh
Thermal correction to Gibbs Free Energy 0.240615 Eh
Sum of electronic and zero-point Energies -1131.703676 Eh
Sum of electronic and thermal Energies -1131.682304 Eh
Sum of electronic and thermal Enthalpies -1131.681360 Eh
Sum of electronic and thermal Free Energies -1131.754447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4383 -6.1292 -1.9161 12.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1830 -106.9310 -119.9203 -21.1793 -19.8859 -3.3142

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