GENERAL INFO

Title: 000068815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 7 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: -1378.88092392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2726 -6.4024 0.9041 9.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7390 -183.2969 -165.8193 35.3986 -3.9473 -5.2476

JOB |

Energies

Energy Value Units
SCF Done: -1378.88092815 Eh
Zero-point correction 0.362238 Eh
Thermal correction to Energy 0.387714 Eh
Thermal correction to Enthalpy 0.388658 Eh
Thermal correction to Gibbs Free Energy 0.303664 Eh
Sum of electronic and zero-point Energies -1378.518690 Eh
Sum of electronic and thermal Energies -1378.493215 Eh
Sum of electronic and thermal Enthalpies -1378.492270 Eh
Sum of electronic and thermal Free Energies -1378.577264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6092 -6.3227 3.3239 9.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0248 -177.5943 -165.0610 31.0956 -17.9659 1.1301

Report data Creative Commons License
This HTML file Creative Commons License