GENERAL INFO

Title: 000091411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -624.938465524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6731 -0.4937 0.0000 1.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6665 -70.7275 -86.3552 -0.9622 0.0036 -0.0156

JOB |

Energies

Energy Value Units
SCF Done: -624.938469383 Eh
Zero-point correction 0.244910 Eh
Thermal correction to Energy 0.257836 Eh
Thermal correction to Enthalpy 0.258780 Eh
Thermal correction to Gibbs Free Energy 0.204639 Eh
Sum of electronic and zero-point Energies -624.693559 Eh
Sum of electronic and thermal Energies -624.680633 Eh
Sum of electronic and thermal Enthalpies -624.679689 Eh
Sum of electronic and thermal Free Energies -624.733831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6705 0.5025 -0.0007 1.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4270 -70.7428 -86.3552 -0.9414 -0.0044 0.0012

Report data Creative Commons License
This HTML file Creative Commons License