GENERAL INFO

Title: 000271706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171840
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: -1176.85557445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3131 1.3753 0.4357 9.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2292 -149.0271 -150.1407 -1.6840 4.2528 2.6772

JOB |

Energies

Energy Value Units
SCF Done: -1176.85550602 Eh
Zero-point correction 0.329874 Eh
Thermal correction to Energy 0.353021 Eh
Thermal correction to Enthalpy 0.353966 Eh
Thermal correction to Gibbs Free Energy 0.273285 Eh
Sum of electronic and zero-point Energies -1176.525632 Eh
Sum of electronic and thermal Energies -1176.502485 Eh
Sum of electronic and thermal Enthalpies -1176.501540 Eh
Sum of electronic and thermal Free Energies -1176.582221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3498 -1.1788 -0.0112 9.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2342 -149.3669 -149.1758 3.7166 -1.7091 2.7682

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