GENERAL INFO

Title: 000035493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 7 O 2
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: -1228.31309060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0176 -2.0569 0.0838 2.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9520 -139.7189 -157.1249 -0.3336 -18.5897 -0.6860

JOB |

Energies

Energy Value Units
SCF Done: -1228.31304124 Eh
Zero-point correction 0.334707 Eh
Thermal correction to Energy 0.357818 Eh
Thermal correction to Enthalpy 0.358762 Eh
Thermal correction to Gibbs Free Energy 0.277574 Eh
Sum of electronic and zero-point Energies -1227.978334 Eh
Sum of electronic and thermal Energies -1227.955223 Eh
Sum of electronic and thermal Enthalpies -1227.954279 Eh
Sum of electronic and thermal Free Energies -1228.035467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0153 2.0580 0.0543 2.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2684 -139.9612 -155.8250 -0.1309 19.9207 0.3967

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