GENERAL INFO

Title: 000291665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O6
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: -1077.97497260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3760 4.5731 0.6948 8.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4682 -116.6783 -124.6379 4.8101 4.9915 -7.6062

JOB |

Energies

Energy Value Units
SCF Done: -1077.97498138 Eh
Zero-point correction 0.224705 Eh
Thermal correction to Energy 0.243445 Eh
Thermal correction to Enthalpy 0.244390 Eh
Thermal correction to Gibbs Free Energy 0.177708 Eh
Sum of electronic and zero-point Energies -1077.750277 Eh
Sum of electronic and thermal Energies -1077.731536 Eh
Sum of electronic and thermal Enthalpies -1077.730592 Eh
Sum of electronic and thermal Free Energies -1077.797273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6212 -1.1611 -0.3592 8.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0397 -126.4751 -122.0797 -10.3733 0.7433 -9.0545

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