GENERAL INFO

Title: 000280012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O
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: -704.869701792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3716 -0.5195 0.5412 1.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4089 -97.1379 -98.4169 -13.1744 4.7266 -2.6317

JOB |

Energies

Energy Value Units
SCF Done: -704.869710954 Eh
Zero-point correction 0.253672 Eh
Thermal correction to Energy 0.268723 Eh
Thermal correction to Enthalpy 0.269667 Eh
Thermal correction to Gibbs Free Energy 0.210976 Eh
Sum of electronic and zero-point Energies -704.616039 Eh
Sum of electronic and thermal Energies -704.600988 Eh
Sum of electronic and thermal Enthalpies -704.600044 Eh
Sum of electronic and thermal Free Energies -704.658735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3697 -0.5333 0.5324 1.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9441 -97.0769 -98.5417 -13.2628 4.5929 -2.6170

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