GENERAL INFO

Title: 000072626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45787
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: -1023.87424438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6031 -1.3073 -1.1732 3.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0594 -125.3596 -122.5192 -16.1549 -3.7737 -3.1073

JOB |

Energies

Energy Value Units
SCF Done: -1023.87425291 Eh
Zero-point correction 0.220395 Eh
Thermal correction to Energy 0.237208 Eh
Thermal correction to Enthalpy 0.238152 Eh
Thermal correction to Gibbs Free Energy 0.176107 Eh
Sum of electronic and zero-point Energies -1023.653858 Eh
Sum of electronic and thermal Energies -1023.637045 Eh
Sum of electronic and thermal Enthalpies -1023.636101 Eh
Sum of electronic and thermal Free Energies -1023.698146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6616 -1.2385 1.1152 3.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9704 -125.3227 -123.0175 16.0440 -3.7686 3.7252

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