GENERAL INFO

Title: 000195243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -551.876682652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0044 3.8109 0.4910 3.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2613 -67.0619 -70.5271 -6.3668 -5.2686 -5.9632

JOB |

Energies

Energy Value Units
SCF Done: -551.876621500 Eh
Zero-point correction 0.155439 Eh
Thermal correction to Energy 0.165285 Eh
Thermal correction to Enthalpy 0.166230 Eh
Thermal correction to Gibbs Free Energy 0.118745 Eh
Sum of electronic and zero-point Energies -551.721183 Eh
Sum of electronic and thermal Energies -551.711336 Eh
Sum of electronic and thermal Enthalpies -551.710392 Eh
Sum of electronic and thermal Free Energies -551.757876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4187 3.4352 1.4000 3.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7320 -70.5843 -64.7200 10.9858 -3.0304 3.2623

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