GENERAL INFO

Title: 000248405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O
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: -604.285766461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0034 2.8982 0.0038 4.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4989 -70.0066 -82.8638 0.1407 0.7317 -0.7214

JOB |

Energies

Energy Value Units
SCF Done: -604.285769602 Eh
Zero-point correction 0.177610 Eh
Thermal correction to Energy 0.190276 Eh
Thermal correction to Enthalpy 0.191220 Eh
Thermal correction to Gibbs Free Energy 0.138230 Eh
Sum of electronic and zero-point Energies -604.108160 Eh
Sum of electronic and thermal Energies -604.095494 Eh
Sum of electronic and thermal Enthalpies -604.094550 Eh
Sum of electronic and thermal Free Energies -604.147539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0542 2.8439 0.0662 4.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2155 -70.0715 -82.8774 -0.9662 0.9446 -0.5289

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