GENERAL INFO

Title: 000062843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 8 O 7
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: -1697.29429585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8255 -4.3585 4.1747 16.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4473 -199.7143 -195.0621 -46.4191 -12.6528 -0.1755

JOB |

Energies

Energy Value Units
SCF Done: -1697.29433811 Eh
Zero-point correction 0.373719 Eh
Thermal correction to Energy 0.405433 Eh
Thermal correction to Enthalpy 0.406377 Eh
Thermal correction to Gibbs Free Energy 0.303307 Eh
Sum of electronic and zero-point Energies -1696.920619 Eh
Sum of electronic and thermal Energies -1696.888905 Eh
Sum of electronic and thermal Enthalpies -1696.887961 Eh
Sum of electronic and thermal Free Energies -1696.991031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6098 1.6343 -6.3672 16.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3621 -199.3928 -198.4902 49.1804 -11.1442 5.1046

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