GENERAL INFO

Title: 000234633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O2
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: -756.741919105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9871 -5.0373 1.1166 13.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1175 -97.2262 -90.7640 13.6344 -6.3499 4.3016

JOB |

Energies

Energy Value Units
SCF Done: -756.741971571 Eh
Zero-point correction 0.219536 Eh
Thermal correction to Energy 0.232832 Eh
Thermal correction to Enthalpy 0.233776 Eh
Thermal correction to Gibbs Free Energy 0.179414 Eh
Sum of electronic and zero-point Energies -756.522435 Eh
Sum of electronic and thermal Energies -756.509139 Eh
Sum of electronic and thermal Enthalpies -756.508195 Eh
Sum of electronic and thermal Free Energies -756.562558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3373 3.9847 -1.4909 13.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0351 -97.5657 -89.0436 14.9580 -3.7870 1.9385

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