GENERAL INFO

Title: 000252184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O3
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: -925.265957323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3204 -0.9693 2.3875 5.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1068 -111.5699 -114.5515 -8.2236 -5.6456 2.3798

JOB |

Energies

Energy Value Units
SCF Done: -925.265962120 Eh
Zero-point correction 0.241496 Eh
Thermal correction to Energy 0.260228 Eh
Thermal correction to Enthalpy 0.261172 Eh
Thermal correction to Gibbs Free Energy 0.191990 Eh
Sum of electronic and zero-point Energies -925.024467 Eh
Sum of electronic and thermal Energies -925.005734 Eh
Sum of electronic and thermal Enthalpies -925.004790 Eh
Sum of electronic and thermal Free Energies -925.073973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1891 2.0261 1.9801 5.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0354 -113.9469 -113.3982 -5.3928 7.2536 -2.5501

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