GENERAL INFO

Title: 000284843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179596
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: -722.554396576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1273 -3.5143 -3.1143 8.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9557 -80.1723 -85.5400 0.9346 -19.7464 -1.0697

JOB |

Energies

Energy Value Units
SCF Done: -722.554340252 Eh
Zero-point correction 0.210056 Eh
Thermal correction to Energy 0.225036 Eh
Thermal correction to Enthalpy 0.225981 Eh
Thermal correction to Gibbs Free Energy 0.164304 Eh
Sum of electronic and zero-point Energies -722.344285 Eh
Sum of electronic and thermal Energies -722.329304 Eh
Sum of electronic and thermal Enthalpies -722.328360 Eh
Sum of electronic and thermal Free Energies -722.390036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9636 3.0624 0.2301 8.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8728 -79.8312 -81.5696 2.6711 13.3066 1.7000

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