GENERAL INFO

Title: 000217006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3
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: -590.451266696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8491 -0.6626 -0.0191 1.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4999 -67.0794 -89.3709 6.1931 0.3643 1.4877

JOB |

Energies

Energy Value Units
SCF Done: -590.451278480 Eh
Zero-point correction 0.220752 Eh
Thermal correction to Energy 0.233824 Eh
Thermal correction to Enthalpy 0.234768 Eh
Thermal correction to Gibbs Free Energy 0.181380 Eh
Sum of electronic and zero-point Energies -590.230527 Eh
Sum of electronic and thermal Energies -590.217455 Eh
Sum of electronic and thermal Enthalpies -590.216510 Eh
Sum of electronic and thermal Free Energies -590.269898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8389 0.6751 0.0311 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5293 -67.1756 -89.4708 6.3157 0.0243 0.0897

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