GENERAL INFO

Title: 000286475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N6O2
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: -1095.71807440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1303 0.3582 -1.2561 2.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0209 -130.5677 -146.8245 -12.9706 -4.8946 5.5734

JOB |

Energies

Energy Value Units
SCF Done: -1095.71807049 Eh
Zero-point correction 0.287503 Eh
Thermal correction to Energy 0.307201 Eh
Thermal correction to Enthalpy 0.308145 Eh
Thermal correction to Gibbs Free Energy 0.235511 Eh
Sum of electronic and zero-point Energies -1095.430568 Eh
Sum of electronic and thermal Energies -1095.410870 Eh
Sum of electronic and thermal Enthalpies -1095.409926 Eh
Sum of electronic and thermal Free Energies -1095.482559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1444 -0.5446 -1.1607 2.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4010 -132.6327 -145.1590 -12.1774 6.2439 -7.3606

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