GENERAL INFO

Title: 000232754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O6
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: -1100.24254876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9203 -2.0812 -0.7658 2.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6929 -120.6664 -119.3590 8.8300 -5.2588 10.1011

JOB |

Energies

Energy Value Units
SCF Done: -1100.24253486 Eh
Zero-point correction 0.244784 Eh
Thermal correction to Energy 0.265432 Eh
Thermal correction to Enthalpy 0.266377 Eh
Thermal correction to Gibbs Free Energy 0.194572 Eh
Sum of electronic and zero-point Energies -1099.997750 Eh
Sum of electronic and thermal Energies -1099.977102 Eh
Sum of electronic and thermal Enthalpies -1099.976158 Eh
Sum of electronic and thermal Free Energies -1100.047962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9869 -0.8493 2.0173 2.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0970 -118.5632 -122.1066 -4.4110 -7.7522 -10.2719

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