GENERAL INFO

Title: 000036584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 5 O 1
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: -740.505168789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3201 0.4710 0.0013 3.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7872 -76.4522 -98.4026 -3.3291 0.0027 0.0317

JOB |

Energies

Energy Value Units
SCF Done: -740.505161643 Eh
Zero-point correction 0.293879 Eh
Thermal correction to Energy 0.312006 Eh
Thermal correction to Enthalpy 0.312950 Eh
Thermal correction to Gibbs Free Energy 0.247885 Eh
Sum of electronic and zero-point Energies -740.211282 Eh
Sum of electronic and thermal Energies -740.193156 Eh
Sum of electronic and thermal Enthalpies -740.192211 Eh
Sum of electronic and thermal Free Energies -740.257276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1302 1.2005 0.0009 3.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7488 -79.0670 -98.4023 -8.0259 -0.0169 0.0275

Report data Creative Commons License
This HTML file Creative Commons License