GENERAL INFO

Title: 000089873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 6
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: -946.720147809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1393 -2.8741 1.4521 3.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4962 -117.0731 -100.6624 -11.1629 -7.3098 -0.5142

JOB |

Energies

Energy Value Units
SCF Done: -946.720160115 Eh
Zero-point correction 0.199426 Eh
Thermal correction to Energy 0.215851 Eh
Thermal correction to Enthalpy 0.216795 Eh
Thermal correction to Gibbs Free Energy 0.153741 Eh
Sum of electronic and zero-point Energies -946.520734 Eh
Sum of electronic and thermal Energies -946.504309 Eh
Sum of electronic and thermal Enthalpies -946.503365 Eh
Sum of electronic and thermal Free Energies -946.566419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2301 -2.7660 1.5817 3.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4699 -116.2705 -100.6837 -11.6308 -6.6209 0.4863

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