GENERAL INFO

Title: 000068813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 5
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: -740.226463657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2900 4.7941 0.3031 7.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6132 -93.7466 -101.9361 -7.3187 0.0808 0.2888

JOB |

Energies

Energy Value Units
SCF Done: -740.226492079 Eh
Zero-point correction 0.280029 Eh
Thermal correction to Energy 0.295970 Eh
Thermal correction to Enthalpy 0.296914 Eh
Thermal correction to Gibbs Free Energy 0.237670 Eh
Sum of electronic and zero-point Energies -739.946463 Eh
Sum of electronic and thermal Energies -739.930522 Eh
Sum of electronic and thermal Enthalpies -739.929578 Eh
Sum of electronic and thermal Free Energies -739.988823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7430 -5.4442 0.1468 7.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0381 -96.1095 -101.9447 -9.9311 -0.3814 -0.2511

Report data Creative Commons License
This HTML file Creative Commons License