GENERAL INFO

Title: 000240757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O2
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: -908.850201610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5633 1.2528 2.7332 8.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5422 -118.8698 -106.9869 15.2413 0.8926 -2.8305

JOB |

Energies

Energy Value Units
SCF Done: -908.850225367 Eh
Zero-point correction 0.239159 Eh
Thermal correction to Energy 0.255375 Eh
Thermal correction to Enthalpy 0.256319 Eh
Thermal correction to Gibbs Free Energy 0.193200 Eh
Sum of electronic and zero-point Energies -908.611067 Eh
Sum of electronic and thermal Energies -908.594851 Eh
Sum of electronic and thermal Enthalpies -908.593907 Eh
Sum of electronic and thermal Free Energies -908.657025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8791 -0.8514 -1.8558 8.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8860 -121.5851 -106.9644 -17.1074 -3.9313 -3.7474

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