GENERAL INFO

Title: 000000463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -985.830452193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8380 -2.8521 -1.2901 4.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7746 -108.7624 -107.6062 -9.4730 7.3209 -7.3152

JOB |

Energies

Energy Value Units
SCF Done: -985.830475256 Eh
Zero-point correction 0.294756 Eh
Thermal correction to Energy 0.316579 Eh
Thermal correction to Enthalpy 0.317523 Eh
Thermal correction to Gibbs Free Energy 0.239047 Eh
Sum of electronic and zero-point Energies -985.535719 Eh
Sum of electronic and thermal Energies -985.513896 Eh
Sum of electronic and thermal Enthalpies -985.512952 Eh
Sum of electronic and thermal Free Energies -985.591428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8446 -2.6432 1.6640 4.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8684 -107.0630 -109.5255 10.1663 6.0406 7.1588

Report data Creative Commons License
This HTML file Creative Commons License