GENERAL INFO

Title: 000152830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1080.26151269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5296 -1.0151 -0.6401 6.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7239 -118.8305 -125.9832 -7.3083 -1.9110 0.2887

JOB |

Energies

Energy Value Units
SCF Done: -1080.26148964 Eh
Zero-point correction 0.259815 Eh
Thermal correction to Energy 0.278356 Eh
Thermal correction to Enthalpy 0.279300 Eh
Thermal correction to Gibbs Free Energy 0.210426 Eh
Sum of electronic and zero-point Energies -1080.001675 Eh
Sum of electronic and thermal Energies -1079.983134 Eh
Sum of electronic and thermal Enthalpies -1079.982190 Eh
Sum of electronic and thermal Free Energies -1080.051064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5365 1.1089 -0.3407 6.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2855 -119.0697 -125.8518 -7.9618 0.1799 0.9841

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