GENERAL INFO

Title: 000079839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51040
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: -797.266137437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7625 -0.0718 0.6121 4.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9527 -107.3566 -100.0140 2.0111 0.5488 0.3905

JOB |

Energies

Energy Value Units
SCF Done: -797.266141783 Eh
Zero-point correction 0.267523 Eh
Thermal correction to Energy 0.284822 Eh
Thermal correction to Enthalpy 0.285766 Eh
Thermal correction to Gibbs Free Energy 0.221409 Eh
Sum of electronic and zero-point Energies -796.998619 Eh
Sum of electronic and thermal Energies -796.981320 Eh
Sum of electronic and thermal Enthalpies -796.980375 Eh
Sum of electronic and thermal Free Energies -797.044733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7568 0.0120 -0.6590 4.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4981 -107.2992 -99.9696 -2.0716 -0.6602 0.5192

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