GENERAL INFO

Title: 000263543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O3
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: -722.533883548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4752 1.9965 0.8614 3.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3378 -84.6089 -94.8878 -7.7326 -2.6087 -7.4489

JOB |

Energies

Energy Value Units
SCF Done: -722.533871978 Eh
Zero-point correction 0.210223 Eh
Thermal correction to Energy 0.224804 Eh
Thermal correction to Enthalpy 0.225748 Eh
Thermal correction to Gibbs Free Energy 0.166104 Eh
Sum of electronic and zero-point Energies -722.323649 Eh
Sum of electronic and thermal Energies -722.309068 Eh
Sum of electronic and thermal Enthalpies -722.308124 Eh
Sum of electronic and thermal Free Energies -722.367768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4113 2.0645 0.8819 3.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6435 -83.8336 -94.8677 -7.8115 -3.0271 -6.9967

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