GENERAL INFO

Title: 000090383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 7 O 5
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: -1492.74515066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6484 1.3005 -0.5496 12.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9816 -181.2121 -192.3406 -21.0718 16.9945 5.4463

JOB |

Energies

Energy Value Units
SCF Done: -1492.74515084 Eh
Zero-point correction 0.369173 Eh
Thermal correction to Energy 0.399090 Eh
Thermal correction to Enthalpy 0.400034 Eh
Thermal correction to Gibbs Free Energy 0.305448 Eh
Sum of electronic and zero-point Energies -1492.375978 Eh
Sum of electronic and thermal Energies -1492.346061 Eh
Sum of electronic and thermal Enthalpies -1492.345116 Eh
Sum of electronic and thermal Free Energies -1492.439703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6420 -1.4439 -0.2034 12.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2241 -192.0524 -181.0917 26.7260 4.6343 4.3833

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