GENERAL INFO

Title: 000212067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O
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: -778.556290306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6614 1.2800 -0.9248 3.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9878 -100.3192 -106.7003 0.3711 1.2049 -6.8503

JOB |

Energies

Energy Value Units
SCF Done: -778.556269499 Eh
Zero-point correction 0.220830 Eh
Thermal correction to Energy 0.235100 Eh
Thermal correction to Enthalpy 0.236044 Eh
Thermal correction to Gibbs Free Energy 0.178629 Eh
Sum of electronic and zero-point Energies -778.335439 Eh
Sum of electronic and thermal Energies -778.321169 Eh
Sum of electronic and thermal Enthalpies -778.320225 Eh
Sum of electronic and thermal Free Energies -778.377640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6898 1.5116 0.0141 3.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4032 -95.9647 -111.0935 -0.4211 0.0458 0.1370

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