GENERAL INFO

Title: 000210797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O
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: -833.832326045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5893 1.6347 0.1548 3.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9040 -126.1857 -101.6171 10.2628 -0.8002 0.7662

JOB |

Energies

Energy Value Units
SCF Done: -833.832333210 Eh
Zero-point correction 0.234184 Eh
Thermal correction to Energy 0.250004 Eh
Thermal correction to Enthalpy 0.250949 Eh
Thermal correction to Gibbs Free Energy 0.190396 Eh
Sum of electronic and zero-point Energies -833.598150 Eh
Sum of electronic and thermal Energies -833.582329 Eh
Sum of electronic and thermal Enthalpies -833.581385 Eh
Sum of electronic and thermal Free Energies -833.641937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6046 1.5134 0.5715 3.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9603 -124.8501 -103.2234 9.6975 1.7158 -6.1555

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