GENERAL INFO

Title: 000068494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43456
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: -1023.82148930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8527 -0.3507 -0.9749 1.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9907 -122.1149 -117.3266 -7.8562 -21.6721 1.7901

JOB |

Energies

Energy Value Units
SCF Done: -1023.82148292 Eh
Zero-point correction 0.218701 Eh
Thermal correction to Energy 0.236432 Eh
Thermal correction to Enthalpy 0.237376 Eh
Thermal correction to Gibbs Free Energy 0.170587 Eh
Sum of electronic and zero-point Energies -1023.602782 Eh
Sum of electronic and thermal Energies -1023.585051 Eh
Sum of electronic and thermal Enthalpies -1023.584107 Eh
Sum of electronic and thermal Free Energies -1023.650896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8456 -1.0416 0.0024 1.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3060 -116.4146 -122.7061 -23.0497 -0.0827 0.0400

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