GENERAL INFO

Title: 000218557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129437
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: -722.421757377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8925 -0.8755 -0.9114 7.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8966 -87.0448 -87.8990 8.8226 -4.7769 3.4084

JOB |

Energies

Energy Value Units
SCF Done: -722.421708421 Eh
Zero-point correction 0.210490 Eh
Thermal correction to Energy 0.224027 Eh
Thermal correction to Enthalpy 0.224971 Eh
Thermal correction to Gibbs Free Energy 0.168639 Eh
Sum of electronic and zero-point Energies -722.211219 Eh
Sum of electronic and thermal Energies -722.197682 Eh
Sum of electronic and thermal Enthalpies -722.196737 Eh
Sum of electronic and thermal Free Energies -722.253069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9446 -0.8306 0.4306 7.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9416 -88.1910 -84.1556 5.3504 -5.4479 2.4448

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