GENERAL INFO

Title: 000242207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O6
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: -1098.82875619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7419 -1.7547 -2.1381 3.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3471 -125.8451 -130.1166 8.9022 -11.9524 7.1389

JOB |

Energies

Energy Value Units
SCF Done: -1098.82873628 Eh
Zero-point correction 0.221274 Eh
Thermal correction to Energy 0.240275 Eh
Thermal correction to Enthalpy 0.241219 Eh
Thermal correction to Gibbs Free Energy 0.169977 Eh
Sum of electronic and zero-point Energies -1098.607462 Eh
Sum of electronic and thermal Energies -1098.588461 Eh
Sum of electronic and thermal Enthalpies -1098.587517 Eh
Sum of electronic and thermal Free Energies -1098.658759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6519 2.4266 -1.4992 3.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8102 -128.1327 -127.6475 10.7712 10.0767 -7.1317

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