GENERAL INFO

Title: 000176102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 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: -1250.82908646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2342 -6.9211 -1.5832 10.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7415 -140.0489 -165.8712 1.3738 0.0682 -2.8341

JOB |

Energies

Energy Value Units
SCF Done: -1250.82907291 Eh
Zero-point correction 0.314310 Eh
Thermal correction to Energy 0.337026 Eh
Thermal correction to Enthalpy 0.337970 Eh
Thermal correction to Gibbs Free Energy 0.259548 Eh
Sum of electronic and zero-point Energies -1250.514762 Eh
Sum of electronic and thermal Energies -1250.492047 Eh
Sum of electronic and thermal Enthalpies -1250.491103 Eh
Sum of electronic and thermal Free Energies -1250.569525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3246 -6.7850 -1.7486 10.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8032 -140.0579 -165.9938 2.0402 0.1454 -2.4179

Report data Creative Commons License
This HTML file Creative Commons License