GENERAL INFO

Title: 000280899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176264
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: -1056.80290553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4436 1.2497 1.1814 4.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1442 -119.6227 -128.9986 -7.5905 -7.7077 -8.2704

JOB |

Energies

Energy Value Units
SCF Done: -1056.80292731 Eh
Zero-point correction 0.285194 Eh
Thermal correction to Energy 0.304460 Eh
Thermal correction to Enthalpy 0.305405 Eh
Thermal correction to Gibbs Free Energy 0.237165 Eh
Sum of electronic and zero-point Energies -1056.517733 Eh
Sum of electronic and thermal Energies -1056.498467 Eh
Sum of electronic and thermal Enthalpies -1056.497523 Eh
Sum of electronic and thermal Free Energies -1056.565762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5354 -1.4583 0.0601 4.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0018 -133.1715 -116.6966 -9.2535 0.3962 5.7421

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