GENERAL INFO

Title: 000278190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O9
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: -1367.31397514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8858 -0.2111 3.0816 4.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1884 -136.4270 -151.1727 -3.9449 -19.8981 5.4606

JOB |

Energies

Energy Value Units
SCF Done: -1367.31403875 Eh
Zero-point correction 0.329044 Eh
Thermal correction to Energy 0.355324 Eh
Thermal correction to Enthalpy 0.356268 Eh
Thermal correction to Gibbs Free Energy 0.270550 Eh
Sum of electronic and zero-point Energies -1366.984994 Eh
Sum of electronic and thermal Energies -1366.958715 Eh
Sum of electronic and thermal Enthalpies -1366.957770 Eh
Sum of electronic and thermal Free Energies -1367.043489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3670 0.6987 2.4587 4.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9365 -138.1768 -156.6284 -2.0259 16.4055 -6.4547

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