GENERAL INFO

Title: 000225050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5O2
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: -852.546781932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9190 -0.7705 -1.2487 7.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5326 -110.3832 -106.8075 -4.7473 -2.0556 1.3162

JOB |

Energies

Energy Value Units
SCF Done: -852.546798232 Eh
Zero-point correction 0.284297 Eh
Thermal correction to Energy 0.303105 Eh
Thermal correction to Enthalpy 0.304049 Eh
Thermal correction to Gibbs Free Energy 0.233479 Eh
Sum of electronic and zero-point Energies -852.262501 Eh
Sum of electronic and thermal Energies -852.243693 Eh
Sum of electronic and thermal Enthalpies -852.242749 Eh
Sum of electronic and thermal Free Energies -852.313319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8971 -0.9279 -1.2626 7.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1666 -110.1063 -106.8989 -4.7408 -1.7674 1.6075

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