GENERAL INFO

Title: 000258173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O3
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: -872.406881429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0646 0.9045 -0.3896 0.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4710 -96.4086 -108.6436 -13.0269 -6.2875 -0.6554

JOB |

Energies

Energy Value Units
SCF Done: -872.406906623 Eh
Zero-point correction 0.269237 Eh
Thermal correction to Energy 0.288652 Eh
Thermal correction to Enthalpy 0.289596 Eh
Thermal correction to Gibbs Free Energy 0.218797 Eh
Sum of electronic and zero-point Energies -872.137670 Eh
Sum of electronic and thermal Energies -872.118255 Eh
Sum of electronic and thermal Enthalpies -872.117310 Eh
Sum of electronic and thermal Free Energies -872.188110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0508 -0.7820 0.5994 0.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1566 -100.1157 -107.2937 14.7380 2.9645 -2.6939

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