GENERAL INFO

Title: 000101014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -684.473381553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9857 2.5726 -1.3019 4.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9974 -69.9817 -85.4556 4.4554 -3.0570 4.5764

JOB |

Energies

Energy Value Units
SCF Done: -684.473383159 Eh
Zero-point correction 0.203732 Eh
Thermal correction to Energy 0.218634 Eh
Thermal correction to Enthalpy 0.219578 Eh
Thermal correction to Gibbs Free Energy 0.161767 Eh
Sum of electronic and zero-point Energies -684.269651 Eh
Sum of electronic and thermal Energies -684.254749 Eh
Sum of electronic and thermal Enthalpies -684.253805 Eh
Sum of electronic and thermal Free Energies -684.311616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9592 -2.5241 1.4675 4.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7057 -69.7750 -86.0514 -4.2466 2.6885 4.8360

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