GENERAL INFO

Title: 000227045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O4
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: -1001.58015995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2873 -4.2473 -0.4659 4.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6853 -128.1313 -111.3414 -8.4289 6.1404 -2.7930

JOB |

Energies

Energy Value Units
SCF Done: -1001.58018572 Eh
Zero-point correction 0.270655 Eh
Thermal correction to Energy 0.288989 Eh
Thermal correction to Enthalpy 0.289934 Eh
Thermal correction to Gibbs Free Energy 0.224222 Eh
Sum of electronic and zero-point Energies -1001.309530 Eh
Sum of electronic and thermal Energies -1001.291196 Eh
Sum of electronic and thermal Enthalpies -1001.290252 Eh
Sum of electronic and thermal Free Energies -1001.355964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3757 -4.1849 -0.8276 4.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2242 -128.1692 -112.1821 -7.4249 5.3314 -4.1367

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