GENERAL INFO

Title: 000065681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -797.254246426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9133 1.1366 0.2205 4.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3144 -105.2277 -100.4562 -0.7544 0.0662 1.8858

JOB |

Energies

Energy Value Units
SCF Done: -797.254243768 Eh
Zero-point correction 0.267563 Eh
Thermal correction to Energy 0.284629 Eh
Thermal correction to Enthalpy 0.285573 Eh
Thermal correction to Gibbs Free Energy 0.222978 Eh
Sum of electronic and zero-point Energies -796.986681 Eh
Sum of electronic and thermal Energies -796.969615 Eh
Sum of electronic and thermal Enthalpies -796.968670 Eh
Sum of electronic and thermal Free Energies -797.031265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9247 1.0504 -0.3851 4.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4854 -105.3343 -100.2431 0.7685 -0.1596 -1.6967

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