GENERAL INFO

Title: 000165243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 5 O 8
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: -1417.55197671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9515 1.4089 -1.4496 4.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9995 -154.0141 -170.3226 3.5640 -11.8821 -10.5044

JOB |

Energies

Energy Value Units
SCF Done: -1417.55188982 Eh
Zero-point correction 0.326578 Eh
Thermal correction to Energy 0.351398 Eh
Thermal correction to Enthalpy 0.352342 Eh
Thermal correction to Gibbs Free Energy 0.266871 Eh
Sum of electronic and zero-point Energies -1417.225312 Eh
Sum of electronic and thermal Energies -1417.200492 Eh
Sum of electronic and thermal Enthalpies -1417.199548 Eh
Sum of electronic and thermal Free Energies -1417.285019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7757 0.7254 2.2187 4.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5875 -167.5060 -157.5560 6.0170 -11.2288 11.1644

Report data Creative Commons License
This HTML file Creative Commons License