GENERAL INFO

Title: 000243433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147709
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: -871.581134363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6837 2.4102 -3.2378 4.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3074 -93.1774 -104.4071 -2.8576 -1.5154 0.0921

JOB |

Energies

Energy Value Units
SCF Done: -871.581129693 Eh
Zero-point correction 0.193795 Eh
Thermal correction to Energy 0.210131 Eh
Thermal correction to Enthalpy 0.211076 Eh
Thermal correction to Gibbs Free Energy 0.149126 Eh
Sum of electronic and zero-point Energies -871.387335 Eh
Sum of electronic and thermal Energies -871.370998 Eh
Sum of electronic and thermal Enthalpies -871.370054 Eh
Sum of electronic and thermal Free Energies -871.432004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8346 1.6503 -3.6106 4.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8024 -93.2167 -104.6782 -3.0896 -0.7148 -1.7068

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