GENERAL INFO

Title: 000020401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -666.071316354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1253 1.3181 -0.0004 1.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2377 -71.6924 -84.7009 -18.7008 0.0061 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -666.071323210 Eh
Zero-point correction 0.172701 Eh
Thermal correction to Energy 0.184666 Eh
Thermal correction to Enthalpy 0.185611 Eh
Thermal correction to Gibbs Free Energy 0.134469 Eh
Sum of electronic and zero-point Energies -665.898623 Eh
Sum of electronic and thermal Energies -665.886657 Eh
Sum of electronic and thermal Enthalpies -665.885713 Eh
Sum of electronic and thermal Free Energies -665.936854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0656 1.3670 0.0004 1.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5346 -73.2757 -84.7011 18.7299 0.0057 -0.0017

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