GENERAL INFO

Title: 000203505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 O 2
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: -908.948451485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1181 -2.2816 1.5880 3.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9595 -103.7453 -120.5459 -14.4835 0.7177 0.8677

JOB |

Energies

Energy Value Units
SCF Done: -908.948447610 Eh
Zero-point correction 0.240847 Eh
Thermal correction to Energy 0.257174 Eh
Thermal correction to Enthalpy 0.258118 Eh
Thermal correction to Gibbs Free Energy 0.194437 Eh
Sum of electronic and zero-point Energies -908.707600 Eh
Sum of electronic and thermal Energies -908.691274 Eh
Sum of electronic and thermal Enthalpies -908.690329 Eh
Sum of electronic and thermal Free Energies -908.754011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1294 2.3151 1.5230 3.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7620 -103.7934 -120.3765 -14.6451 -0.2776 -0.5878

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