GENERAL INFO

Title: 000270648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172688
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: -1100.00772772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7971 -127.3709 -142.6999 -0.0524 57.5840 0.0362

JOB |

Energies

Energy Value Units
SCF Done: -1100.00778042 Eh
Zero-point correction 0.244403 Eh
Thermal correction to Energy 0.263836 Eh
Thermal correction to Enthalpy 0.264780 Eh
Thermal correction to Gibbs Free Energy 0.192449 Eh
Sum of electronic and zero-point Energies -1099.763378 Eh
Sum of electronic and thermal Energies -1099.743945 Eh
Sum of electronic and thermal Enthalpies -1099.743000 Eh
Sum of electronic and thermal Free Energies -1099.815332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5401 -119.9583 -127.3702 41.0136 0.0002 0.0003

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