GENERAL INFO

Title: 000031349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 1
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: -704.746809624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1434 -3.0287 0.4176 3.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4930 -116.1172 -108.4846 0.9801 0.0599 -11.1534

JOB |

Energies

Energy Value Units
SCF Done: -704.746761653 Eh
Zero-point correction 0.245780 Eh
Thermal correction to Energy 0.264102 Eh
Thermal correction to Enthalpy 0.265046 Eh
Thermal correction to Gibbs Free Energy 0.196759 Eh
Sum of electronic and zero-point Energies -704.500982 Eh
Sum of electronic and thermal Energies -704.482660 Eh
Sum of electronic and thermal Enthalpies -704.481716 Eh
Sum of electronic and thermal Free Energies -704.550002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3014 -3.0260 0.3487 3.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5437 -115.8657 -109.0407 0.0381 0.2646 -11.1797

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