GENERAL INFO

Title: 000025074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17748
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: -722.564509387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3654 -1.8558 0.8118 3.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5629 -87.3592 -91.0251 26.2504 -9.1723 -0.4415

JOB |

Energies

Energy Value Units
SCF Done: -722.564547632 Eh
Zero-point correction 0.209895 Eh
Thermal correction to Energy 0.225013 Eh
Thermal correction to Enthalpy 0.225958 Eh
Thermal correction to Gibbs Free Energy 0.166121 Eh
Sum of electronic and zero-point Energies -722.354653 Eh
Sum of electronic and thermal Energies -722.339534 Eh
Sum of electronic and thermal Enthalpies -722.338590 Eh
Sum of electronic and thermal Free Energies -722.398427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4479 1.9245 0.0236 3.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1458 -85.3915 -90.8809 28.7222 -0.1361 0.0340

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