GENERAL INFO

Title: 000101455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82674
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: -551.837180769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5554 -4.3597 0.3287 5.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8139 -79.7592 -63.2848 5.9019 -1.1127 0.4586

JOB |

Energies

Energy Value Units
SCF Done: -551.837182205 Eh
Zero-point correction 0.150567 Eh
Thermal correction to Energy 0.162398 Eh
Thermal correction to Enthalpy 0.163343 Eh
Thermal correction to Gibbs Free Energy 0.111855 Eh
Sum of electronic and zero-point Energies -551.686615 Eh
Sum of electronic and thermal Energies -551.674784 Eh
Sum of electronic and thermal Enthalpies -551.673840 Eh
Sum of electronic and thermal Free Energies -551.725327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5840 -4.3549 -0.0346 5.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9173 -80.5588 -63.3093 -5.3144 -0.2310 0.1356

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