GENERAL INFO

Title: 000273128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170753
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: -722.561356920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2429 5.1712 2.1607 5.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9899 -79.4922 -90.3888 5.9715 -0.4969 -3.5647

JOB |

Energies

Energy Value Units
SCF Done: -722.561353555 Eh
Zero-point correction 0.211078 Eh
Thermal correction to Energy 0.225781 Eh
Thermal correction to Enthalpy 0.226725 Eh
Thermal correction to Gibbs Free Energy 0.168005 Eh
Sum of electronic and zero-point Energies -722.350276 Eh
Sum of electronic and thermal Energies -722.335573 Eh
Sum of electronic and thermal Enthalpies -722.334628 Eh
Sum of electronic and thermal Free Energies -722.393349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1035 5.3757 -1.6004 5.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1283 -81.1329 -89.7836 -5.8731 -1.6474 4.8398

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