GENERAL INFO

Title: 000150566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 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: -795.803661541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5827 5.7104 0.0367 7.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1542 -94.9250 -107.7107 -23.4566 -0.1649 -0.0905

JOB |

Energies

Energy Value Units
SCF Done: -795.803671739 Eh
Zero-point correction 0.229695 Eh
Thermal correction to Energy 0.243728 Eh
Thermal correction to Enthalpy 0.244672 Eh
Thermal correction to Gibbs Free Energy 0.188208 Eh
Sum of electronic and zero-point Energies -795.573977 Eh
Sum of electronic and thermal Energies -795.559944 Eh
Sum of electronic and thermal Enthalpies -795.559000 Eh
Sum of electronic and thermal Free Energies -795.615464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6632 5.6307 0.0380 7.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3776 -95.7214 -107.7105 -22.3605 -0.1658 -0.0786

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