GENERAL INFO

Title: 000188281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117924
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: -1492.88881997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7826 -10.9011 2.9136 11.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9072 -184.8407 -175.2906 49.7238 -23.6651 -11.1840

JOB |

Energies

Energy Value Units
SCF Done: -1492.88891220 Eh
Zero-point correction 0.375149 Eh
Thermal correction to Energy 0.402335 Eh
Thermal correction to Enthalpy 0.403279 Eh
Thermal correction to Gibbs Free Energy 0.317468 Eh
Sum of electronic and zero-point Energies -1492.513763 Eh
Sum of electronic and thermal Energies -1492.486578 Eh
Sum of electronic and thermal Enthalpies -1492.485633 Eh
Sum of electronic and thermal Free Energies -1492.571444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1806 11.4133 0.4464 11.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0320 -198.4375 -179.7128 39.1561 15.6241 13.4234

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