GENERAL INFO

Title: 000263105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O3
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: -855.120018807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2540 -4.2503 -1.6808 5.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0464 -115.6153 -106.6961 26.4652 5.2287 -1.5186

JOB |

Energies

Energy Value Units
SCF Done: -855.120037268 Eh
Zero-point correction 0.258936 Eh
Thermal correction to Energy 0.277319 Eh
Thermal correction to Enthalpy 0.278264 Eh
Thermal correction to Gibbs Free Energy 0.210049 Eh
Sum of electronic and zero-point Energies -854.861102 Eh
Sum of electronic and thermal Energies -854.842718 Eh
Sum of electronic and thermal Enthalpies -854.841774 Eh
Sum of electronic and thermal Free Energies -854.909988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8790 4.5920 1.1623 5.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1377 -113.7370 -106.0945 -27.8038 -2.3256 2.2913

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