GENERAL INFO

Title: 000108436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 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: -553.112995891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0904 -0.7477 -0.1323 4.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6313 -60.8121 -66.1795 2.8772 5.1913 -3.5412

JOB |

Energies

Energy Value Units
SCF Done: -553.112986936 Eh
Zero-point correction 0.177342 Eh
Thermal correction to Energy 0.188560 Eh
Thermal correction to Enthalpy 0.189504 Eh
Thermal correction to Gibbs Free Energy 0.139239 Eh
Sum of electronic and zero-point Energies -552.935645 Eh
Sum of electronic and thermal Energies -552.924427 Eh
Sum of electronic and thermal Enthalpies -552.923483 Eh
Sum of electronic and thermal Free Energies -552.973748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0913 0.7536 -0.0194 4.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8190 -61.0153 -66.2794 2.6929 -5.3356 3.7341

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