GENERAL INFO

Title: 000293295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3
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: -759.416062128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4901 5.6716 -1.0208 5.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2721 -103.3062 -93.7534 6.9319 -2.7761 2.9594

JOB |

Energies

Energy Value Units
SCF Done: -759.416088458 Eh
Zero-point correction 0.194608 Eh
Thermal correction to Energy 0.208420 Eh
Thermal correction to Enthalpy 0.209364 Eh
Thermal correction to Gibbs Free Energy 0.152847 Eh
Sum of electronic and zero-point Energies -759.221480 Eh
Sum of electronic and thermal Energies -759.207669 Eh
Sum of electronic and thermal Enthalpies -759.206725 Eh
Sum of electronic and thermal Free Energies -759.263241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5409 -5.7541 0.2103 5.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5144 -104.9442 -93.0680 8.6187 -0.6441 0.0650

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