GENERAL INFO

Title: 000005842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2490
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: -722.535000000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1721 -1.1072 -0.5729 1.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1501 -88.3361 -93.1177 -5.0847 -2.8602 4.0806

JOB |

Energies

Energy Value Units
SCF Done: -722.535018126 Eh
Zero-point correction 0.208604 Eh
Thermal correction to Energy 0.223538 Eh
Thermal correction to Enthalpy 0.224482 Eh
Thermal correction to Gibbs Free Energy 0.165691 Eh
Sum of electronic and zero-point Energies -722.326414 Eh
Sum of electronic and thermal Energies -722.311480 Eh
Sum of electronic and thermal Enthalpies -722.310536 Eh
Sum of electronic and thermal Free Energies -722.369327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1094 -0.3165 0.5012 1.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7119 -95.4011 -93.5442 -4.3082 -4.0895 2.0625

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