GENERAL INFO

Title: 000248740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O2
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: -754.196894526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1021 -3.4167 -0.9642 5.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1531 -101.0956 -92.4687 -26.8419 -4.2856 -2.2597

JOB |

Energies

Energy Value Units
SCF Done: -754.196921427 Eh
Zero-point correction 0.170335 Eh
Thermal correction to Energy 0.183092 Eh
Thermal correction to Enthalpy 0.184036 Eh
Thermal correction to Gibbs Free Energy 0.130313 Eh
Sum of electronic and zero-point Energies -754.026586 Eh
Sum of electronic and thermal Energies -754.013830 Eh
Sum of electronic and thermal Enthalpies -754.012885 Eh
Sum of electronic and thermal Free Energies -754.066609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7153 -3.7921 1.1177 5.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1613 -97.6259 -91.7377 26.6558 -1.0098 -1.8559

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