GENERAL INFO

Title: 000248862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O5
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: -1076.71741505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3475 -2.2053 -3.7728 4.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3662 -117.4637 -124.0276 20.8285 -11.7902 1.3521

JOB |

Energies

Energy Value Units
SCF Done: -1076.71746735 Eh
Zero-point correction 0.274396 Eh
Thermal correction to Energy 0.293961 Eh
Thermal correction to Enthalpy 0.294905 Eh
Thermal correction to Gibbs Free Energy 0.226447 Eh
Sum of electronic and zero-point Energies -1076.443072 Eh
Sum of electronic and thermal Energies -1076.423506 Eh
Sum of electronic and thermal Enthalpies -1076.422562 Eh
Sum of electronic and thermal Free Energies -1076.491021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5892 2.6011 3.4090 4.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3079 -119.6431 -122.7293 -19.0867 14.2293 0.3543

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