GENERAL INFO

Title: 000133350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -740.474315652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8065 -6.1487 0.0010 7.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0765 -96.8117 -90.6000 12.4483 -0.0004 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -740.474330591 Eh
Zero-point correction 0.211342 Eh
Thermal correction to Energy 0.225827 Eh
Thermal correction to Enthalpy 0.226771 Eh
Thermal correction to Gibbs Free Energy 0.168447 Eh
Sum of electronic and zero-point Energies -740.262989 Eh
Sum of electronic and thermal Energies -740.248503 Eh
Sum of electronic and thermal Enthalpies -740.247559 Eh
Sum of electronic and thermal Free Energies -740.305883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4037 6.4433 -0.0001 7.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2434 -100.1651 -90.5994 15.8634 -0.0005 0.0017

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