GENERAL INFO

Title: 000070366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 3
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: -722.573306848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4120 -0.8665 2.2680 3.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5919 -94.6979 -79.1261 12.2356 -13.6707 -1.1380

JOB |

Energies

Energy Value Units
SCF Done: -722.573314794 Eh
Zero-point correction 0.211768 Eh
Thermal correction to Energy 0.226213 Eh
Thermal correction to Enthalpy 0.227157 Eh
Thermal correction to Gibbs Free Energy 0.167299 Eh
Sum of electronic and zero-point Energies -722.361547 Eh
Sum of electronic and thermal Energies -722.347102 Eh
Sum of electronic and thermal Enthalpies -722.346157 Eh
Sum of electronic and thermal Free Energies -722.406016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5090 2.1700 -0.8427 3.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5473 -80.1748 -94.2255 12.7631 -12.4391 -0.2358

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