GENERAL INFO

Title: 000286470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O4
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: -1007.43391920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7675 -3.0969 3.5777 8.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0854 -119.3253 -123.8827 -10.6053 16.4177 -2.1463

JOB |

Energies

Energy Value Units
SCF Done: -1007.43390791 Eh
Zero-point correction 0.294454 Eh
Thermal correction to Energy 0.315048 Eh
Thermal correction to Enthalpy 0.315992 Eh
Thermal correction to Gibbs Free Energy 0.241545 Eh
Sum of electronic and zero-point Energies -1007.139454 Eh
Sum of electronic and thermal Energies -1007.118860 Eh
Sum of electronic and thermal Enthalpies -1007.117916 Eh
Sum of electronic and thermal Free Energies -1007.192363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0081 -4.3649 -0.1358 8.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1429 -117.1411 -123.5458 16.2459 1.5095 -1.0271

Report data Creative Commons License
This HTML file Creative Commons License