GENERAL INFO

Title: 000020069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1215.26014733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2406 -3.1314 -2.0112 3.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9669 -158.5853 -136.9358 5.7337 -4.8260 13.1115

JOB |

Energies

Energy Value Units
SCF Done: -1215.26014199 Eh
Zero-point correction 0.352789 Eh
Thermal correction to Energy 0.377161 Eh
Thermal correction to Enthalpy 0.378105 Eh
Thermal correction to Gibbs Free Energy 0.298596 Eh
Sum of electronic and zero-point Energies -1214.907353 Eh
Sum of electronic and thermal Energies -1214.882981 Eh
Sum of electronic and thermal Enthalpies -1214.882037 Eh
Sum of electronic and thermal Free Energies -1214.961546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1853 3.1215 -2.0319 3.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3865 -158.6280 -136.4882 7.0163 5.2625 -12.8095

Report data Creative Commons License
This HTML file Creative Commons License