GENERAL INFO

Title: 000134230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74559
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: -722.548749645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3757 -1.4472 1.9246 2.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3143 -93.8650 -89.6076 -4.2345 7.3738 -0.1604

JOB |

Energies

Energy Value Units
SCF Done: -722.548772941 Eh
Zero-point correction 0.209923 Eh
Thermal correction to Energy 0.224906 Eh
Thermal correction to Enthalpy 0.225850 Eh
Thermal correction to Gibbs Free Energy 0.163647 Eh
Sum of electronic and zero-point Energies -722.338850 Eh
Sum of electronic and thermal Energies -722.323867 Eh
Sum of electronic and thermal Enthalpies -722.322923 Eh
Sum of electronic and thermal Free Energies -722.385126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2958 1.3591 2.0012 2.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7498 -94.0898 -89.9916 -3.2069 -7.2318 -0.4333

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