GENERAL INFO

Title: 000262266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O5
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: -985.612405444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1653 4.1798 -3.4904 7.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7753 -120.1690 -112.7401 -2.1190 0.8573 -0.5882

JOB |

Energies

Energy Value Units
SCF Done: -985.612409653 Eh
Zero-point correction 0.212109 Eh
Thermal correction to Energy 0.229140 Eh
Thermal correction to Enthalpy 0.230084 Eh
Thermal correction to Gibbs Free Energy 0.164461 Eh
Sum of electronic and zero-point Energies -985.400301 Eh
Sum of electronic and thermal Energies -985.383270 Eh
Sum of electronic and thermal Enthalpies -985.382326 Eh
Sum of electronic and thermal Free Energies -985.447949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4652 -5.1332 -0.3461 7.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2714 -116.0290 -116.4612 4.5268 -1.4289 -4.1881

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