GENERAL INFO

Title: 000242007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O2
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: -854.842000264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0481 -5.0307 0.1117 7.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1479 -103.5189 -113.1366 8.7385 -2.1197 -3.3894

JOB |

Energies

Energy Value Units
SCF Done: -854.841965953 Eh
Zero-point correction 0.244545 Eh
Thermal correction to Energy 0.261423 Eh
Thermal correction to Enthalpy 0.262367 Eh
Thermal correction to Gibbs Free Energy 0.197623 Eh
Sum of electronic and zero-point Energies -854.597421 Eh
Sum of electronic and thermal Energies -854.580543 Eh
Sum of electronic and thermal Enthalpies -854.579599 Eh
Sum of electronic and thermal Free Energies -854.644343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2882 4.7660 0.3511 7.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8800 -104.4360 -113.5585 -8.7952 1.0748 -2.1825

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