GENERAL INFO

Title: 000240079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6O5
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: -1169.99794346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4737 -1.3253 -1.0823 9.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4415 -137.4430 -121.3432 -13.9622 9.8426 -16.5914

JOB |

Energies

Energy Value Units
SCF Done: -1169.99794066 Eh
Zero-point correction 0.295064 Eh
Thermal correction to Energy 0.316484 Eh
Thermal correction to Enthalpy 0.317428 Eh
Thermal correction to Gibbs Free Energy 0.244012 Eh
Sum of electronic and zero-point Energies -1169.702876 Eh
Sum of electronic and thermal Energies -1169.681457 Eh
Sum of electronic and thermal Enthalpies -1169.680513 Eh
Sum of electronic and thermal Free Energies -1169.753928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4409 0.8181 -1.6962 9.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1928 -119.9759 -137.0700 -7.4278 -12.1669 16.6379

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