GENERAL INFO

Title: 000227991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O2
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: -741.888051198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3396 1.4995 -0.8827 6.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7882 -90.5873 -96.1313 -6.7185 3.0677 -2.1771

JOB |

Energies

Energy Value Units
SCF Done: -741.888069348 Eh
Zero-point correction 0.248600 Eh
Thermal correction to Energy 0.264979 Eh
Thermal correction to Enthalpy 0.265923 Eh
Thermal correction to Gibbs Free Energy 0.202744 Eh
Sum of electronic and zero-point Energies -741.639469 Eh
Sum of electronic and thermal Energies -741.623090 Eh
Sum of electronic and thermal Enthalpies -741.622146 Eh
Sum of electronic and thermal Free Energies -741.685325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3722 -1.5431 0.4880 6.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6268 -90.0098 -96.4515 7.3209 -2.7656 -1.6285

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