GENERAL INFO

Title: 000252881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158808
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: -778.568046070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1369 -8.8055 -0.5213 8.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8725 -110.1748 -100.9417 2.4070 -0.6481 0.9295

JOB |

Energies

Energy Value Units
SCF Done: -778.568057043 Eh
Zero-point correction 0.220161 Eh
Thermal correction to Energy 0.234450 Eh
Thermal correction to Enthalpy 0.235394 Eh
Thermal correction to Gibbs Free Energy 0.177757 Eh
Sum of electronic and zero-point Energies -778.347896 Eh
Sum of electronic and thermal Energies -778.333607 Eh
Sum of electronic and thermal Enthalpies -778.332663 Eh
Sum of electronic and thermal Free Energies -778.390301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1416 -8.7737 -0.9068 8.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9011 -110.1528 -101.5600 -2.0578 -0.8136 -2.6996

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