GENERAL INFO

Title: 000109002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85624
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: -684.480537700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4588 -1.3678 0.0021 3.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0365 -88.2927 -81.7282 -9.7868 0.0156 0.0643

JOB |

Energies

Energy Value Units
SCF Done: -684.480537688 Eh
Zero-point correction 0.203382 Eh
Thermal correction to Energy 0.217471 Eh
Thermal correction to Enthalpy 0.218415 Eh
Thermal correction to Gibbs Free Energy 0.159048 Eh
Sum of electronic and zero-point Energies -684.277156 Eh
Sum of electronic and thermal Energies -684.263067 Eh
Sum of electronic and thermal Enthalpies -684.262123 Eh
Sum of electronic and thermal Free Energies -684.321490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4595 1.3659 -0.0029 3.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3209 -88.2689 -81.7277 -10.0159 -0.0240 -0.0573

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