GENERAL INFO

Title: 000066701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39202
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: -740.518596275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4540 -2.2201 0.0023 11.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3294 -84.8309 -103.8278 -16.5693 0.0044 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -740.518591608 Eh
Zero-point correction 0.214991 Eh
Thermal correction to Energy 0.228685 Eh
Thermal correction to Enthalpy 0.229629 Eh
Thermal correction to Gibbs Free Energy 0.175449 Eh
Sum of electronic and zero-point Energies -740.303601 Eh
Sum of electronic and thermal Energies -740.289907 Eh
Sum of electronic and thermal Enthalpies -740.288962 Eh
Sum of electronic and thermal Free Energies -740.343143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4386 -2.2983 0.0023 11.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6609 -84.7102 -103.8277 -15.9488 0.0013 -0.0027

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