GENERAL INFO

Title: 000259431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O3
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: -949.561152706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2757 -4.4578 0.0974 11.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6175 -114.3614 -117.2495 -1.8572 2.8589 1.3466

JOB |

Energies

Energy Value Units
SCF Done: -949.561091986 Eh
Zero-point correction 0.306198 Eh
Thermal correction to Energy 0.324162 Eh
Thermal correction to Enthalpy 0.325106 Eh
Thermal correction to Gibbs Free Energy 0.258545 Eh
Sum of electronic and zero-point Energies -949.254894 Eh
Sum of electronic and thermal Energies -949.236930 Eh
Sum of electronic and thermal Enthalpies -949.235986 Eh
Sum of electronic and thermal Free Energies -949.302547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0414 4.5481 -1.9840 11.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0685 -114.1638 -117.7421 -1.8405 -1.4531 0.2023

Report data Creative Commons License
This HTML file Creative Commons License