GENERAL INFO

Title: 000174484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 3 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: -1078.99868057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5583 11.2305 -0.7557 11.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9003 -125.7336 -130.2746 14.3409 -2.0248 0.6355

JOB |

Energies

Energy Value Units
SCF Done: -1078.99868421 Eh
Zero-point correction 0.232163 Eh
Thermal correction to Energy 0.251299 Eh
Thermal correction to Enthalpy 0.252244 Eh
Thermal correction to Gibbs Free Energy 0.181310 Eh
Sum of electronic and zero-point Energies -1078.766522 Eh
Sum of electronic and thermal Energies -1078.747385 Eh
Sum of electronic and thermal Enthalpies -1078.746441 Eh
Sum of electronic and thermal Free Energies -1078.817374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6532 -11.2253 -0.0601 11.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9001 -124.6461 -130.1538 13.7644 0.8530 -0.0194

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