GENERAL INFO

Title: 000259591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160106
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: -741.967741934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2140 -5.3492 -0.2775 5.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9948 -92.0456 -99.8157 4.1816 4.8727 11.9237

JOB |

Energies

Energy Value Units
SCF Done: -741.967705721 Eh
Zero-point correction 0.252815 Eh
Thermal correction to Energy 0.268545 Eh
Thermal correction to Enthalpy 0.269489 Eh
Thermal correction to Gibbs Free Energy 0.207916 Eh
Sum of electronic and zero-point Energies -741.714891 Eh
Sum of electronic and thermal Energies -741.699161 Eh
Sum of electronic and thermal Enthalpies -741.698216 Eh
Sum of electronic and thermal Free Energies -741.759789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4470 4.7382 -0.5480 5.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4401 -92.0009 -95.3468 0.9075 -1.1268 -14.6291

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