GENERAL INFO

Title: 000271720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O4
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: -1176.86160683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3395 0.3507 -0.1266 10.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1049 -151.6593 -147.7748 6.6520 -0.6677 2.4000

JOB |

Energies

Energy Value Units
SCF Done: -1176.86159913 Eh
Zero-point correction 0.328798 Eh
Thermal correction to Energy 0.351594 Eh
Thermal correction to Enthalpy 0.352538 Eh
Thermal correction to Gibbs Free Energy 0.273537 Eh
Sum of electronic and zero-point Energies -1176.532801 Eh
Sum of electronic and thermal Energies -1176.510005 Eh
Sum of electronic and thermal Enthalpies -1176.509061 Eh
Sum of electronic and thermal Free Energies -1176.588062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3448 -0.1605 0.0417 10.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3068 -151.6972 -147.9726 -7.7574 1.0437 2.6129

Report data Creative Commons License
This HTML file Creative Commons License