GENERAL INFO

Title: 000157474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 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: -1023.82426861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7420 7.4572 0.7930 7.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0917 -126.6124 -120.1625 -6.0347 2.1819 -4.7476

JOB |

Energies

Energy Value Units
SCF Done: -1023.82430875 Eh
Zero-point correction 0.221571 Eh
Thermal correction to Energy 0.238268 Eh
Thermal correction to Enthalpy 0.239212 Eh
Thermal correction to Gibbs Free Energy 0.176471 Eh
Sum of electronic and zero-point Energies -1023.602738 Eh
Sum of electronic and thermal Energies -1023.586041 Eh
Sum of electronic and thermal Enthalpies -1023.585096 Eh
Sum of electronic and thermal Free Energies -1023.647838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6217 7.3535 -0.2779 7.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1185 -127.9997 -119.5315 8.8036 3.0891 3.4617

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