GENERAL INFO

Title: 000249367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O4
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: -1232.37301650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3291 0.3559 0.9372 1.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6026 -156.6253 -145.0667 -1.0911 17.8871 0.6818

JOB |

Energies

Energy Value Units
SCF Done: -1232.37302695 Eh
Zero-point correction 0.348765 Eh
Thermal correction to Energy 0.374255 Eh
Thermal correction to Enthalpy 0.375199 Eh
Thermal correction to Gibbs Free Energy 0.290562 Eh
Sum of electronic and zero-point Energies -1232.024262 Eh
Sum of electronic and thermal Energies -1231.998772 Eh
Sum of electronic and thermal Enthalpies -1231.997828 Eh
Sum of electronic and thermal Free Energies -1232.082465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3356 -0.1930 0.9817 1.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9843 -156.7314 -145.6003 -4.9681 -17.8467 0.8367

Report data Creative Commons License
This HTML file Creative Commons License