GENERAL INFO

Title: 000289827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183085
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: -1100.00869778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 0.1591 5.8904 5.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4945 -135.9057 -131.3809 19.2379 -0.1492 0.0899

JOB |

Energies

Energy Value Units
SCF Done: -1100.00875733 Eh
Zero-point correction 0.243523 Eh
Thermal correction to Energy 0.263306 Eh
Thermal correction to Enthalpy 0.264251 Eh
Thermal correction to Gibbs Free Energy 0.194809 Eh
Sum of electronic and zero-point Energies -1099.765235 Eh
Sum of electronic and thermal Energies -1099.745451 Eh
Sum of electronic and thermal Enthalpies -1099.744507 Eh
Sum of electronic and thermal Free Energies -1099.813948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 0.0293 -5.8922 5.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2180 -120.1811 -131.8059 -24.5160 0.0064 -0.0789

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