GENERAL INFO

Title: 000182529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 5 O 1
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: -891.546220200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3554 -2.1857 1.1116 2.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6479 -109.0291 -125.5673 -15.9974 12.1542 -0.9002

JOB |

Energies

Energy Value Units
SCF Done: -891.546215595 Eh
Zero-point correction 0.296110 Eh
Thermal correction to Energy 0.314677 Eh
Thermal correction to Enthalpy 0.315621 Eh
Thermal correction to Gibbs Free Energy 0.247606 Eh
Sum of electronic and zero-point Energies -891.250106 Eh
Sum of electronic and thermal Energies -891.231539 Eh
Sum of electronic and thermal Enthalpies -891.230595 Eh
Sum of electronic and thermal Free Energies -891.298610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1593 2.4718 -0.0184 2.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3632 -104.3712 -121.6129 16.1596 0.0766 0.0003

Report data Creative Commons License
This HTML file Creative Commons License