GENERAL INFO

Title: 000170976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 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: -984.660278895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9099 -5.1532 2.5365 10.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3926 -112.9067 -115.2076 -3.6598 -1.7691 3.8293

JOB |

Energies

Energy Value Units
SCF Done: -984.660271562 Eh
Zero-point correction 0.275724 Eh
Thermal correction to Energy 0.295587 Eh
Thermal correction to Enthalpy 0.296532 Eh
Thermal correction to Gibbs Free Energy 0.223109 Eh
Sum of electronic and zero-point Energies -984.384548 Eh
Sum of electronic and thermal Energies -984.364684 Eh
Sum of electronic and thermal Enthalpies -984.363740 Eh
Sum of electronic and thermal Free Energies -984.437163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9588 -4.8559 2.9210 10.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3301 -112.8109 -115.5236 -3.6749 -2.1406 3.6482

Report data Creative Commons License
This HTML file Creative Commons License