GENERAL INFO

Title: 000160983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101829
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: -722.508205686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9423 3.7187 2.5855 5.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5207 -82.5590 -93.5591 1.8902 5.3392 5.0683

JOB |

Energies

Energy Value Units
SCF Done: -722.508208949 Eh
Zero-point correction 0.207983 Eh
Thermal correction to Energy 0.223370 Eh
Thermal correction to Enthalpy 0.224314 Eh
Thermal correction to Gibbs Free Energy 0.163302 Eh
Sum of electronic and zero-point Energies -722.300226 Eh
Sum of electronic and thermal Energies -722.284839 Eh
Sum of electronic and thermal Enthalpies -722.283894 Eh
Sum of electronic and thermal Free Energies -722.344907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5256 4.2067 -2.2572 5.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8358 -81.3291 -94.2787 -3.2942 3.6034 -4.8724

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