GENERAL INFO

Title: 000265295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N6O3
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: -981.736513028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0740 5.2531 -0.5062 6.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2180 -112.8323 -121.2893 10.1388 -11.0785 3.2853

JOB |

Energies

Energy Value Units
SCF Done: -981.736519956 Eh
Zero-point correction 0.285040 Eh
Thermal correction to Energy 0.303315 Eh
Thermal correction to Enthalpy 0.304259 Eh
Thermal correction to Gibbs Free Energy 0.238641 Eh
Sum of electronic and zero-point Energies -981.451480 Eh
Sum of electronic and thermal Energies -981.433205 Eh
Sum of electronic and thermal Enthalpies -981.432261 Eh
Sum of electronic and thermal Free Energies -981.497879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0926 4.8381 2.0709 6.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2792 -112.7346 -120.0025 -4.7148 -14.5528 -0.2254

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