GENERAL INFO

Title: 000243331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O2
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: -853.736635399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2830 4.0348 -1.1003 4.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3465 -113.3138 -110.7694 -5.9956 5.6024 4.9108

JOB |

Energies

Energy Value Units
SCF Done: -853.736643491 Eh
Zero-point correction 0.225404 Eh
Thermal correction to Energy 0.240416 Eh
Thermal correction to Enthalpy 0.241360 Eh
Thermal correction to Gibbs Free Energy 0.181714 Eh
Sum of electronic and zero-point Energies -853.511239 Eh
Sum of electronic and thermal Energies -853.496228 Eh
Sum of electronic and thermal Enthalpies -853.495284 Eh
Sum of electronic and thermal Free Energies -853.554930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5527 -4.0812 0.2661 4.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7805 -115.3067 -110.0689 5.2818 -2.5881 5.0475

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