GENERAL INFO

Title: 000250749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155570
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: -796.042901203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6611 -0.3188 0.1445 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6825 -99.4850 -99.0430 -13.1044 1.4744 1.7917

JOB |

Energies

Energy Value Units
SCF Done: -796.042903388 Eh
Zero-point correction 0.245134 Eh
Thermal correction to Energy 0.261103 Eh
Thermal correction to Enthalpy 0.262047 Eh
Thermal correction to Gibbs Free Energy 0.200566 Eh
Sum of electronic and zero-point Energies -795.797769 Eh
Sum of electronic and thermal Energies -795.781801 Eh
Sum of electronic and thermal Enthalpies -795.780856 Eh
Sum of electronic and thermal Free Energies -795.842337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6479 0.4427 0.1508 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7651 -98.4317 -99.1051 -13.3294 -1.6568 -1.7274

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