GENERAL INFO

Title: 000264306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4O3
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: -868.676546464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5684 -3.4347 0.8379 3.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1335 -109.4021 -106.1476 -11.9465 2.6959 0.7557

JOB |

Energies

Energy Value Units
SCF Done: -868.676561352 Eh
Zero-point correction 0.203587 Eh
Thermal correction to Energy 0.218026 Eh
Thermal correction to Enthalpy 0.218971 Eh
Thermal correction to Gibbs Free Energy 0.161328 Eh
Sum of electronic and zero-point Energies -868.472974 Eh
Sum of electronic and thermal Energies -868.458535 Eh
Sum of electronic and thermal Enthalpies -868.457591 Eh
Sum of electronic and thermal Free Energies -868.515233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6468 -3.5213 0.0438 3.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5403 -108.7526 -105.9898 12.4072 -0.2722 0.2584

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