GENERAL INFO

Title: 000037173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 7 O 4
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: -1074.12565688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7784 1.8017 2.1885 6.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7711 -120.2600 -108.4142 -23.6180 20.3306 4.3039

JOB |

Energies

Energy Value Units
SCF Done: -1074.12565101 Eh
Zero-point correction 0.298480 Eh
Thermal correction to Energy 0.319002 Eh
Thermal correction to Enthalpy 0.319946 Eh
Thermal correction to Gibbs Free Energy 0.248949 Eh
Sum of electronic and zero-point Energies -1073.827171 Eh
Sum of electronic and thermal Energies -1073.806649 Eh
Sum of electronic and thermal Enthalpies -1073.805705 Eh
Sum of electronic and thermal Free Energies -1073.876702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9216 -1.8290 1.7375 6.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5027 -118.0483 -111.2713 -21.5295 -23.2238 -5.6426

Report data Creative Commons License
This HTML file Creative Commons License