GENERAL INFO

Title: 000240623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O6
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: -947.993565938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.3782 0.0019 1.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7152 -112.5195 -105.5672 0.0023 -0.8536 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -947.993566433 Eh
Zero-point correction 0.220769 Eh
Thermal correction to Energy 0.239754 Eh
Thermal correction to Enthalpy 0.240699 Eh
Thermal correction to Gibbs Free Energy 0.168483 Eh
Sum of electronic and zero-point Energies -947.772798 Eh
Sum of electronic and thermal Energies -947.753812 Eh
Sum of electronic and thermal Enthalpies -947.752868 Eh
Sum of electronic and thermal Free Energies -947.825083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 1.3782 0.0005 1.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7190 -112.5838 -105.5633 0.0016 -0.8644 -0.0026

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