GENERAL INFO

Title: 000267089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O2
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: -796.029544264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1168 0.6517 0.1460 5.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9367 -102.4468 -99.0231 3.2940 0.1931 -0.4921

JOB |

Energies

Energy Value Units
SCF Done: -796.029516158 Eh
Zero-point correction 0.245234 Eh
Thermal correction to Energy 0.261665 Eh
Thermal correction to Enthalpy 0.262609 Eh
Thermal correction to Gibbs Free Energy 0.201111 Eh
Sum of electronic and zero-point Energies -795.784282 Eh
Sum of electronic and thermal Energies -795.767852 Eh
Sum of electronic and thermal Enthalpies -795.766907 Eh
Sum of electronic and thermal Free Energies -795.828405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0967 0.8058 0.0035 5.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1482 -102.3696 -98.9472 3.3409 -0.0151 -0.0381

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