GENERAL INFO

Title: 000223776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N4O5
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: -985.705149520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2248 1.0947 0.2788 4.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2422 -99.2196 -106.7373 -14.6040 -7.6134 -2.5800

JOB |

Energies

Energy Value Units
SCF Done: -985.705207279 Eh
Zero-point correction 0.291373 Eh
Thermal correction to Energy 0.313386 Eh
Thermal correction to Enthalpy 0.314330 Eh
Thermal correction to Gibbs Free Energy 0.238619 Eh
Sum of electronic and zero-point Energies -985.413835 Eh
Sum of electronic and thermal Energies -985.391821 Eh
Sum of electronic and thermal Enthalpies -985.390877 Eh
Sum of electronic and thermal Free Energies -985.466588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0575 -3.7398 0.9497 4.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2613 -123.2342 -104.4342 8.8634 -1.4007 -6.1098

Report data Creative Commons License
This HTML file Creative Commons License