GENERAL INFO

Title: 000244161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O7
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: -1060.99662586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2557 0.6414 2.2768 6.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0451 -127.6550 -124.5115 4.4863 -0.7672 17.2767

JOB |

Energies

Energy Value Units
SCF Done: -1060.99663831 Eh
Zero-point correction 0.229356 Eh
Thermal correction to Energy 0.249039 Eh
Thermal correction to Enthalpy 0.249983 Eh
Thermal correction to Gibbs Free Energy 0.176226 Eh
Sum of electronic and zero-point Energies -1060.767282 Eh
Sum of electronic and thermal Energies -1060.747599 Eh
Sum of electronic and thermal Enthalpies -1060.746655 Eh
Sum of electronic and thermal Free Energies -1060.820412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3781 1.5261 -1.3088 6.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8950 -143.0914 -108.2614 -5.0278 -2.9999 0.1384

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