GENERAL INFO

Title: 000112493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88042
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: -722.493876020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6443 -4.9209 -1.5723 5.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5032 -75.8187 -91.0358 4.5233 0.9043 3.4972

JOB |

Energies

Energy Value Units
SCF Done: -722.493874097 Eh
Zero-point correction 0.209007 Eh
Thermal correction to Energy 0.223959 Eh
Thermal correction to Enthalpy 0.224903 Eh
Thermal correction to Gibbs Free Energy 0.165127 Eh
Sum of electronic and zero-point Energies -722.284867 Eh
Sum of electronic and thermal Energies -722.269915 Eh
Sum of electronic and thermal Enthalpies -722.268971 Eh
Sum of electronic and thermal Free Energies -722.328747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5069 4.9612 1.4939 5.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0635 -76.4573 -91.2218 -3.3954 -0.7740 3.0317

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