GENERAL INFO

Title: 000259228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5
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: -699.841478903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 1.1526 1.4744 1.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5199 -89.3893 -89.5884 -4.5674 3.6137 -5.2451

JOB |

Energies

Energy Value Units
SCF Done: -699.841505322 Eh
Zero-point correction 0.231249 Eh
Thermal correction to Energy 0.246224 Eh
Thermal correction to Enthalpy 0.247168 Eh
Thermal correction to Gibbs Free Energy 0.187426 Eh
Sum of electronic and zero-point Energies -699.610256 Eh
Sum of electronic and thermal Energies -699.595281 Eh
Sum of electronic and thermal Enthalpies -699.594337 Eh
Sum of electronic and thermal Free Energies -699.654080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2265 0.3061 1.8327 1.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2312 -84.4592 -94.6840 -5.7824 -0.1036 0.1389

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