GENERAL INFO

Title: 000265629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5O2
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: -886.839886909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3372 -3.3299 0.0983 3.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4521 -104.3483 -112.0822 -11.4094 -0.0135 -0.1628

JOB |

Energies

Energy Value Units
SCF Done: -886.839875178 Eh
Zero-point correction 0.220233 Eh
Thermal correction to Energy 0.236518 Eh
Thermal correction to Enthalpy 0.237462 Eh
Thermal correction to Gibbs Free Energy 0.173313 Eh
Sum of electronic and zero-point Energies -886.619642 Eh
Sum of electronic and thermal Energies -886.603357 Eh
Sum of electronic and thermal Enthalpies -886.602413 Eh
Sum of electronic and thermal Free Energies -886.666562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3000 3.3456 0.0531 3.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8024 -103.6725 -112.0950 -11.1808 0.3533 0.0770

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