GENERAL INFO

Title: 000234638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O5
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: -1024.93729901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8109 4.0217 -0.7592 5.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0111 -139.9221 -121.2809 21.0708 -8.4632 -2.6007

JOB |

Energies

Energy Value Units
SCF Done: -1024.93730331 Eh
Zero-point correction 0.236643 Eh
Thermal correction to Energy 0.256151 Eh
Thermal correction to Enthalpy 0.257095 Eh
Thermal correction to Gibbs Free Energy 0.186633 Eh
Sum of electronic and zero-point Energies -1024.700661 Eh
Sum of electronic and thermal Energies -1024.681152 Eh
Sum of electronic and thermal Enthalpies -1024.680208 Eh
Sum of electronic and thermal Free Energies -1024.750670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9094 -3.9718 0.4659 5.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6035 -138.3601 -121.2125 -22.4352 8.6947 -3.9283

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