GENERAL INFO

Title: 000223360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131882
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: -1177.08086166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5143 -5.2300 -0.6845 10.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9516 -158.4391 -146.2639 -14.1741 10.7450 3.9774

JOB |

Energies

Energy Value Units
SCF Done: -1177.08080306 Eh
Zero-point correction 0.331467 Eh
Thermal correction to Energy 0.354707 Eh
Thermal correction to Enthalpy 0.355652 Eh
Thermal correction to Gibbs Free Energy 0.277801 Eh
Sum of electronic and zero-point Energies -1176.749336 Eh
Sum of electronic and thermal Energies -1176.726096 Eh
Sum of electronic and thermal Enthalpies -1176.725151 Eh
Sum of electronic and thermal Free Energies -1176.803002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3087 -5.5439 0.7429 10.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0592 -159.4061 -146.7838 13.6686 10.9862 -3.7862

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