GENERAL INFO

Title: 000108402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86020
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: -553.098411040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5667 1.9210 2.4073 4.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6608 -71.3066 -63.0511 13.2600 4.6432 -0.1203

JOB |

Energies

Energy Value Units
SCF Done: -553.098414748 Eh
Zero-point correction 0.176846 Eh
Thermal correction to Energy 0.188527 Eh
Thermal correction to Enthalpy 0.189472 Eh
Thermal correction to Gibbs Free Energy 0.137769 Eh
Sum of electronic and zero-point Energies -552.921569 Eh
Sum of electronic and thermal Energies -552.909887 Eh
Sum of electronic and thermal Enthalpies -552.908943 Eh
Sum of electronic and thermal Free Energies -552.960646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4913 -1.9705 2.4461 4.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0128 -72.1058 -63.1182 13.0186 -4.7455 0.4902

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