GENERAL INFO

Title: 000286318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178598
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: -741.933729150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6332 0.0415 -2.4356 3.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5310 -98.6429 -93.9360 -5.8890 -2.4565 -7.5462

JOB |

Energies

Energy Value Units
SCF Done: -741.933662733 Eh
Zero-point correction 0.251216 Eh
Thermal correction to Energy 0.266626 Eh
Thermal correction to Enthalpy 0.267570 Eh
Thermal correction to Gibbs Free Energy 0.207338 Eh
Sum of electronic and zero-point Energies -741.682447 Eh
Sum of electronic and thermal Energies -741.667037 Eh
Sum of electronic and thermal Enthalpies -741.666093 Eh
Sum of electronic and thermal Free Energies -741.726325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2767 1.1458 -0.9024 3.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6438 -104.9069 -89.1214 -3.6206 -1.6527 -4.4005

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