GENERAL INFO

Title: 000087070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -741.627600038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8588 1.5950 -0.6126 2.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2510 -131.1514 -97.7583 -9.7198 3.8495 3.5788

JOB |

Energies

Energy Value Units
SCF Done: -741.627618728 Eh
Zero-point correction 0.233163 Eh
Thermal correction to Energy 0.249717 Eh
Thermal correction to Enthalpy 0.250662 Eh
Thermal correction to Gibbs Free Energy 0.186683 Eh
Sum of electronic and zero-point Energies -741.394455 Eh
Sum of electronic and thermal Energies -741.377901 Eh
Sum of electronic and thermal Enthalpies -741.376957 Eh
Sum of electronic and thermal Free Energies -741.440936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8066 -1.6615 0.5916 2.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6303 -131.8771 -97.6704 10.1745 -3.6161 3.2611

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