GENERAL INFO

Title: 000274665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O
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: -756.468275568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1022 2.3293 2.9214 4.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0118 -106.3008 -99.7572 -9.6996 0.6240 -7.7479

JOB |

Energies

Energy Value Units
SCF Done: -756.468289639 Eh
Zero-point correction 0.198275 Eh
Thermal correction to Energy 0.213462 Eh
Thermal correction to Enthalpy 0.214406 Eh
Thermal correction to Gibbs Free Energy 0.154258 Eh
Sum of electronic and zero-point Energies -756.270014 Eh
Sum of electronic and thermal Energies -756.254827 Eh
Sum of electronic and thermal Enthalpies -756.253883 Eh
Sum of electronic and thermal Free Energies -756.314032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1372 -3.4358 -2.5609 4.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7298 -112.8517 -97.7872 -4.1157 -5.5216 -4.2460

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