GENERAL INFO

Title: 000272571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171124
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: -722.460405167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5502 0.2376 -3.6374 3.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4429 -85.5178 -85.4699 12.7629 -5.8989 3.3486

JOB |

Energies

Energy Value Units
SCF Done: -722.460408954 Eh
Zero-point correction 0.210452 Eh
Thermal correction to Energy 0.224292 Eh
Thermal correction to Enthalpy 0.225237 Eh
Thermal correction to Gibbs Free Energy 0.169188 Eh
Sum of electronic and zero-point Energies -722.249957 Eh
Sum of electronic and thermal Energies -722.236116 Eh
Sum of electronic and thermal Enthalpies -722.235172 Eh
Sum of electronic and thermal Free Energies -722.291221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7235 -3.0738 -1.8084 3.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8724 -82.3341 -90.8535 0.0631 -13.8834 -0.8754

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