GENERAL INFO

Title: 000280896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176267
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: -1056.79825152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4183 3.5071 2.9417 5.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0932 -120.1926 -128.4298 -9.7261 -6.7775 -8.8903

JOB |

Energies

Energy Value Units
SCF Done: -1056.79824980 Eh
Zero-point correction 0.285395 Eh
Thermal correction to Energy 0.305505 Eh
Thermal correction to Enthalpy 0.306450 Eh
Thermal correction to Gibbs Free Energy 0.235267 Eh
Sum of electronic and zero-point Energies -1056.512855 Eh
Sum of electronic and thermal Energies -1056.492744 Eh
Sum of electronic and thermal Enthalpies -1056.491800 Eh
Sum of electronic and thermal Free Energies -1056.562983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3675 -4.6146 0.0679 5.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2846 -133.1647 -116.0114 12.5615 -0.7385 -4.0304

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