GENERAL INFO

Title: 000049261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -723.764023964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7461 -0.0003 0.3643 1.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1682 -99.2630 -89.3640 1.6729 -5.0132 -2.6852

JOB |

Energies

Energy Value Units
SCF Done: -723.764096172 Eh
Zero-point correction 0.231905 Eh
Thermal correction to Energy 0.247424 Eh
Thermal correction to Enthalpy 0.248368 Eh
Thermal correction to Gibbs Free Energy 0.189224 Eh
Sum of electronic and zero-point Energies -723.532191 Eh
Sum of electronic and thermal Energies -723.516672 Eh
Sum of electronic and thermal Enthalpies -723.515728 Eh
Sum of electronic and thermal Free Energies -723.574872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7112 -0.3525 -0.3582 1.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3308 -94.0924 -93.5806 3.0374 4.1478 6.0360

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