GENERAL INFO

Title: 000019619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -703.624750153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1686 -0.0685 0.1761 7.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3801 -99.3031 -101.4421 1.6392 6.7227 -0.9851

JOB |

Energies

Energy Value Units
SCF Done: -703.624770083 Eh
Zero-point correction 0.228758 Eh
Thermal correction to Energy 0.244640 Eh
Thermal correction to Enthalpy 0.245584 Eh
Thermal correction to Gibbs Free Energy 0.184685 Eh
Sum of electronic and zero-point Energies -703.396012 Eh
Sum of electronic and thermal Energies -703.380130 Eh
Sum of electronic and thermal Enthalpies -703.379186 Eh
Sum of electronic and thermal Free Energies -703.440085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1698 0.1042 -0.0011 7.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9370 -102.2542 -98.9353 -5.6808 0.0846 0.0620

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