GENERAL INFO

Title: 000124476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90782
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: -666.014776768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7909 3.0713 1.5907 4.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5013 -71.7663 -83.8858 2.8952 -3.9483 5.0416

JOB |

Energies

Energy Value Units
SCF Done: -666.014799350 Eh
Zero-point correction 0.171308 Eh
Thermal correction to Energy 0.183580 Eh
Thermal correction to Enthalpy 0.184524 Eh
Thermal correction to Gibbs Free Energy 0.132384 Eh
Sum of electronic and zero-point Energies -665.843491 Eh
Sum of electronic and thermal Energies -665.831220 Eh
Sum of electronic and thermal Enthalpies -665.830275 Eh
Sum of electronic and thermal Free Energies -665.882415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2481 -2.6438 1.4880 4.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1149 -71.2576 -84.2782 2.9215 4.3999 -4.0321

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