GENERAL INFO

Title: 000265552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O2
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: -625.329934844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4389 9.4337 2.0779 10.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8128 -81.1166 -77.1141 12.0377 -1.1068 -2.4412

JOB |

Energies

Energy Value Units
SCF Done: -625.329931324 Eh
Zero-point correction 0.188326 Eh
Thermal correction to Energy 0.200727 Eh
Thermal correction to Enthalpy 0.201671 Eh
Thermal correction to Gibbs Free Energy 0.148980 Eh
Sum of electronic and zero-point Energies -625.141605 Eh
Sum of electronic and thermal Energies -625.129204 Eh
Sum of electronic and thermal Enthalpies -625.128260 Eh
Sum of electronic and thermal Free Energies -625.180951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2953 -9.5942 1.5884 10.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0938 -82.9182 -76.9731 12.9041 1.3216 2.0652

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