GENERAL INFO

Title: 000250770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O
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: -795.721885344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0607 -4.9653 -2.9902 5.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9993 -108.8940 -99.2227 -4.4870 -1.9753 -8.8526

JOB |

Energies

Energy Value Units
SCF Done: -795.721920539 Eh
Zero-point correction 0.230865 Eh
Thermal correction to Energy 0.245789 Eh
Thermal correction to Enthalpy 0.246733 Eh
Thermal correction to Gibbs Free Energy 0.189851 Eh
Sum of electronic and zero-point Energies -795.491056 Eh
Sum of electronic and thermal Energies -795.476132 Eh
Sum of electronic and thermal Enthalpies -795.475188 Eh
Sum of electronic and thermal Free Energies -795.532070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0536 -4.5686 3.5680 5.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0100 -106.6049 -101.9300 4.2290 -2.4730 10.0287

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