GENERAL INFO

Title: 000020108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -547.605018829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 3.5791 -0.0010 3.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2409 -72.7723 -73.6760 0.0578 -0.0561 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -547.605018740 Eh
Zero-point correction 0.207735 Eh
Thermal correction to Energy 0.218709 Eh
Thermal correction to Enthalpy 0.219653 Eh
Thermal correction to Gibbs Free Energy 0.170743 Eh
Sum of electronic and zero-point Energies -547.397284 Eh
Sum of electronic and thermal Energies -547.386310 Eh
Sum of electronic and thermal Enthalpies -547.385366 Eh
Sum of electronic and thermal Free Energies -547.434276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.5792 0.0007 3.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2407 -73.8161 -73.6760 0.0047 0.0598 0.0003

Report data Creative Commons License
This HTML file Creative Commons License