GENERAL INFO

Title: 000281255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6N2O5
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: -983.236860157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6593 2.8719 0.1672 9.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4552 -120.2084 -116.4868 11.4134 0.6096 -3.0467

JOB |

Energies

Energy Value Units
SCF Done: -983.236862557 Eh
Zero-point correction 0.167945 Eh
Thermal correction to Energy 0.183344 Eh
Thermal correction to Enthalpy 0.184289 Eh
Thermal correction to Gibbs Free Energy 0.123852 Eh
Sum of electronic and zero-point Energies -983.068918 Eh
Sum of electronic and thermal Energies -983.053518 Eh
Sum of electronic and thermal Enthalpies -983.052574 Eh
Sum of electronic and thermal Free Energies -983.113011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6581 -2.8793 0.0561 9.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5507 -120.7111 -116.0090 -11.7000 0.2641 -2.6405

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