GENERAL INFO

Title: 000296791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189471
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: -704.764325962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2526 0.2008 -2.7829 5.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2809 -84.2779 -94.0160 4.9511 -9.1206 9.6945

JOB |

Energies

Energy Value Units
SCF Done: -704.764321256 Eh
Zero-point correction 0.249438 Eh
Thermal correction to Energy 0.265519 Eh
Thermal correction to Enthalpy 0.266463 Eh
Thermal correction to Gibbs Free Energy 0.202945 Eh
Sum of electronic and zero-point Energies -704.514884 Eh
Sum of electronic and thermal Energies -704.498802 Eh
Sum of electronic and thermal Enthalpies -704.497858 Eh
Sum of electronic and thermal Free Energies -704.561376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2551 -0.2518 2.7758 5.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3018 -83.7854 -92.5839 -2.3606 -8.7334 -8.8536

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