GENERAL INFO

Title: 000241002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O2
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: -986.119125656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3009 -0.0812 -0.4958 0.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2887 -116.8282 -131.5041 -1.1575 3.4622 2.4932

JOB |

Energies

Energy Value Units
SCF Done: -986.119093725 Eh
Zero-point correction 0.269329 Eh
Thermal correction to Energy 0.287986 Eh
Thermal correction to Enthalpy 0.288930 Eh
Thermal correction to Gibbs Free Energy 0.222130 Eh
Sum of electronic and zero-point Energies -985.849765 Eh
Sum of electronic and thermal Energies -985.831108 Eh
Sum of electronic and thermal Enthalpies -985.830164 Eh
Sum of electronic and thermal Free Energies -985.896964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2781 0.0298 0.5147 0.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1299 -117.5335 -131.0178 1.6719 -2.3168 4.1320

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