GENERAL INFO

Title: 000230677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O
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: -794.529760363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5061 -3.7494 -1.2465 9.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6522 -96.0158 -105.3836 15.8330 1.5474 -8.0017

JOB |

Energies

Energy Value Units
SCF Done: -794.529768339 Eh
Zero-point correction 0.205410 Eh
Thermal correction to Energy 0.220734 Eh
Thermal correction to Enthalpy 0.221678 Eh
Thermal correction to Gibbs Free Energy 0.161242 Eh
Sum of electronic and zero-point Energies -794.324358 Eh
Sum of electronic and thermal Energies -794.309035 Eh
Sum of electronic and thermal Enthalpies -794.308090 Eh
Sum of electronic and thermal Free Energies -794.368526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9383 -2.6521 1.0176 9.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9861 -91.7675 -105.9198 -11.0015 -0.0354 5.5490

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