GENERAL INFO

Title: 000161166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101790
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: -722.561039747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0055 0.0716 -0.3319 1.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0666 -76.2860 -96.8077 -5.1092 -0.7087 2.4913

JOB |

Energies

Energy Value Units
SCF Done: -722.561022835 Eh
Zero-point correction 0.211017 Eh
Thermal correction to Energy 0.225412 Eh
Thermal correction to Enthalpy 0.226356 Eh
Thermal correction to Gibbs Free Energy 0.168726 Eh
Sum of electronic and zero-point Energies -722.350006 Eh
Sum of electronic and thermal Energies -722.335611 Eh
Sum of electronic and thermal Enthalpies -722.334667 Eh
Sum of electronic and thermal Free Energies -722.392296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0117 -0.0687 -0.3128 1.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5843 -76.2199 -96.9553 -4.9827 -0.0514 -1.3484

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