GENERAL INFO

Title: 000108835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85726
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: -553.098460079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1742 3.9561 -0.0965 4.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2108 -70.2829 -67.5431 -6.0291 -1.7185 -3.0367

JOB |

Energies

Energy Value Units
SCF Done: -553.098481938 Eh
Zero-point correction 0.177395 Eh
Thermal correction to Energy 0.188853 Eh
Thermal correction to Enthalpy 0.189797 Eh
Thermal correction to Gibbs Free Energy 0.138640 Eh
Sum of electronic and zero-point Energies -552.921087 Eh
Sum of electronic and thermal Energies -552.909629 Eh
Sum of electronic and thermal Enthalpies -552.908685 Eh
Sum of electronic and thermal Free Energies -552.959842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1920 -3.6367 -1.5473 4.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4800 -72.5204 -65.9658 -6.8305 -0.5201 0.9551

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