GENERAL INFO

Title: 000164084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100747
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: -1492.99278528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8531 4.5841 -1.6163 4.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9336 -178.1131 -186.2589 -24.5453 -41.7906 0.2777

JOB |

Energies

Energy Value Units
SCF Done: -1492.99274318 Eh
Zero-point correction 0.374564 Eh
Thermal correction to Energy 0.402277 Eh
Thermal correction to Enthalpy 0.403222 Eh
Thermal correction to Gibbs Free Energy 0.310352 Eh
Sum of electronic and zero-point Energies -1492.618179 Eh
Sum of electronic and thermal Energies -1492.590466 Eh
Sum of electronic and thermal Enthalpies -1492.589522 Eh
Sum of electronic and thermal Free Energies -1492.682391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8869 -4.2121 -2.4143 4.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9562 -178.7516 -186.7761 -32.6994 36.1246 2.0895

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