GENERAL INFO

Title: 000266593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O6
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: -985.815616752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6153 3.3635 2.0778 11.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7253 -117.5156 -111.0237 0.3626 -6.1529 -4.0412

JOB |

Energies

Energy Value Units
SCF Done: -985.815618271 Eh
Zero-point correction 0.223899 Eh
Thermal correction to Energy 0.243046 Eh
Thermal correction to Enthalpy 0.243990 Eh
Thermal correction to Gibbs Free Energy 0.174583 Eh
Sum of electronic and zero-point Energies -985.591719 Eh
Sum of electronic and thermal Energies -985.572572 Eh
Sum of electronic and thermal Enthalpies -985.571628 Eh
Sum of electronic and thermal Free Energies -985.641035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6133 -3.9040 0.6586 11.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8150 -119.6167 -108.8968 -1.9751 5.2897 1.1921

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