GENERAL INFO

Title: 000043793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 5 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: -1306.01736669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0956 -1.3366 1.8868 11.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8048 -167.7108 -151.9042 -7.7093 -7.9161 6.3149

JOB |

Energies

Energy Value Units
SCF Done: -1306.01732897 Eh
Zero-point correction 0.329107 Eh
Thermal correction to Energy 0.352694 Eh
Thermal correction to Enthalpy 0.353638 Eh
Thermal correction to Gibbs Free Energy 0.274539 Eh
Sum of electronic and zero-point Energies -1305.688222 Eh
Sum of electronic and thermal Energies -1305.664635 Eh
Sum of electronic and thermal Enthalpies -1305.663691 Eh
Sum of electronic and thermal Free Energies -1305.742790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1362 -2.1051 0.1329 11.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5365 -165.9601 -152.7951 0.7643 -6.8482 8.4668

Report data Creative Commons License
This HTML file Creative Commons License