GENERAL INFO

Title: 000181770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -794.783964015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2801 2.2015 -0.3650 3.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6201 -100.8098 -98.2685 -2.2621 1.0309 -0.9125

JOB |

Energies

Energy Value Units
SCF Done: -794.783960324 Eh
Zero-point correction 0.221051 Eh
Thermal correction to Energy 0.237429 Eh
Thermal correction to Enthalpy 0.238373 Eh
Thermal correction to Gibbs Free Energy 0.176682 Eh
Sum of electronic and zero-point Energies -794.562909 Eh
Sum of electronic and thermal Energies -794.546531 Eh
Sum of electronic and thermal Enthalpies -794.545587 Eh
Sum of electronic and thermal Free Energies -794.607279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2713 -2.2263 -0.2522 3.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3364 -100.6252 -98.3636 -2.4962 -1.0048 0.9836

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