GENERAL INFO

Title: 000277887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177381
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: -704.787917254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3361 -5.3585 3.0204 6.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7146 -98.3093 -95.8844 12.5750 -6.3638 -0.4864

JOB |

Energies

Energy Value Units
SCF Done: -704.787937368 Eh
Zero-point correction 0.252017 Eh
Thermal correction to Energy 0.267261 Eh
Thermal correction to Enthalpy 0.268205 Eh
Thermal correction to Gibbs Free Energy 0.208135 Eh
Sum of electronic and zero-point Energies -704.535920 Eh
Sum of electronic and thermal Energies -704.520676 Eh
Sum of electronic and thermal Enthalpies -704.519732 Eh
Sum of electronic and thermal Free Energies -704.579802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5369 5.9219 -1.4802 6.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3158 -100.1688 -95.1245 -11.4153 5.2981 -2.9765

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