GENERAL INFO

Title: 000097809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62436
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: -797.092533994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9946 0.0197 0.8545 9.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4762 -101.6557 -99.7466 0.0268 0.7818 0.0326

JOB |

Energies

Energy Value Units
SCF Done: -797.092533633 Eh
Zero-point correction 0.263766 Eh
Thermal correction to Energy 0.281353 Eh
Thermal correction to Enthalpy 0.282297 Eh
Thermal correction to Gibbs Free Energy 0.215631 Eh
Sum of electronic and zero-point Energies -796.828768 Eh
Sum of electronic and thermal Energies -796.811181 Eh
Sum of electronic and thermal Enthalpies -796.810237 Eh
Sum of electronic and thermal Free Energies -796.876903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9923 -0.0066 0.8791 9.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1382 -101.6561 -99.7354 -0.0106 0.9095 -0.0182

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