GENERAL INFO

Title: 000257903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O5
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: -1023.69293727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6058 1.1873 -1.8993 6.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1981 -142.8012 -120.7166 1.8251 -5.8004 10.3508

JOB |

Energies

Energy Value Units
SCF Done: -1023.69295535 Eh
Zero-point correction 0.216506 Eh
Thermal correction to Energy 0.233990 Eh
Thermal correction to Enthalpy 0.234934 Eh
Thermal correction to Gibbs Free Energy 0.168752 Eh
Sum of electronic and zero-point Energies -1023.476449 Eh
Sum of electronic and thermal Energies -1023.458965 Eh
Sum of electronic and thermal Enthalpies -1023.458021 Eh
Sum of electronic and thermal Free Energies -1023.524203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8354 0.9695 0.9958 6.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7510 -146.8420 -117.5027 -0.5999 -4.2215 3.6675

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