GENERAL INFO

Title: 000043991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 O 2
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: -870.812191073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9533 0.2906 0.3759 12.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4622 -105.5445 -107.1230 1.1051 1.5903 2.5315

JOB |

Energies

Energy Value Units
SCF Done: -870.812188531 Eh
Zero-point correction 0.231180 Eh
Thermal correction to Energy 0.247479 Eh
Thermal correction to Enthalpy 0.248423 Eh
Thermal correction to Gibbs Free Energy 0.186129 Eh
Sum of electronic and zero-point Energies -870.581009 Eh
Sum of electronic and thermal Energies -870.564710 Eh
Sum of electronic and thermal Enthalpies -870.563766 Eh
Sum of electronic and thermal Free Energies -870.626059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9419 -0.7258 0.0395 12.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9155 -103.6361 -108.9853 -1.5938 0.4521 -0.2608

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