GENERAL INFO

Title: 000045032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -833.895339124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2517 0.6469 -0.0019 7.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8693 -103.2639 -118.1351 11.4565 0.1432 1.1842

JOB |

Energies

Energy Value Units
SCF Done: -833.895347429 Eh
Zero-point correction 0.238905 Eh
Thermal correction to Energy 0.254164 Eh
Thermal correction to Enthalpy 0.255108 Eh
Thermal correction to Gibbs Free Energy 0.194036 Eh
Sum of electronic and zero-point Energies -833.656442 Eh
Sum of electronic and thermal Energies -833.641184 Eh
Sum of electronic and thermal Enthalpies -833.640239 Eh
Sum of electronic and thermal Free Energies -833.701311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2589 -0.5588 -0.0047 7.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6708 -103.4358 -118.2316 10.8879 0.2098 -0.2627

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