GENERAL INFO

Title: 000262442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N6O4
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: -1056.86788738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1683 0.8746 0.1141 1.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8711 -118.3642 -130.6238 -9.8976 12.3907 -14.1589

JOB |

Energies

Energy Value Units
SCF Done: -1056.86783933 Eh
Zero-point correction 0.287919 Eh
Thermal correction to Energy 0.308000 Eh
Thermal correction to Enthalpy 0.308944 Eh
Thermal correction to Gibbs Free Energy 0.238589 Eh
Sum of electronic and zero-point Energies -1056.579921 Eh
Sum of electronic and thermal Energies -1056.559839 Eh
Sum of electronic and thermal Enthalpies -1056.558895 Eh
Sum of electronic and thermal Free Energies -1056.629251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1472 0.6646 -0.6211 1.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2896 -107.2396 -139.1059 15.4683 4.0439 -3.7462

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