GENERAL INFO

Title: 000245304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O5
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: -871.434607179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6470 6.7448 -0.5121 8.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6753 -99.4823 -98.4500 18.5027 -1.7735 -2.1556

JOB |

Energies

Energy Value Units
SCF Done: -871.434608245 Eh
Zero-point correction 0.193234 Eh
Thermal correction to Energy 0.209433 Eh
Thermal correction to Enthalpy 0.210377 Eh
Thermal correction to Gibbs Free Energy 0.147388 Eh
Sum of electronic and zero-point Energies -871.241374 Eh
Sum of electronic and thermal Energies -871.225175 Eh
Sum of electronic and thermal Enthalpies -871.224231 Eh
Sum of electronic and thermal Free Energies -871.287220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7071 -6.7133 0.0655 8.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7154 -98.9846 -98.7420 -18.8970 2.1511 -1.1239

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