GENERAL INFO

Title: 000059563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37640
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: -722.479881376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8002 -2.8684 0.0037 3.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4596 -85.2281 -91.1633 -19.3424 0.0161 -0.0248

JOB |

Energies

Energy Value Units
SCF Done: -722.479881327 Eh
Zero-point correction 0.207943 Eh
Thermal correction to Energy 0.223375 Eh
Thermal correction to Enthalpy 0.224319 Eh
Thermal correction to Gibbs Free Energy 0.163152 Eh
Sum of electronic and zero-point Energies -722.271939 Eh
Sum of electronic and thermal Energies -722.256507 Eh
Sum of electronic and thermal Enthalpies -722.255563 Eh
Sum of electronic and thermal Free Energies -722.316730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7957 -2.8713 -0.0012 3.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0752 -85.2645 -91.1634 -19.0163 -0.0192 -0.0121

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