GENERAL INFO

Title: 000084866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54607
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: -666.069748506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6531 5.0992 0.0001 5.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7325 -79.3451 -85.0578 1.9744 0.0001 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -666.069749486 Eh
Zero-point correction 0.171273 Eh
Thermal correction to Energy 0.183923 Eh
Thermal correction to Enthalpy 0.184867 Eh
Thermal correction to Gibbs Free Energy 0.131278 Eh
Sum of electronic and zero-point Energies -665.898477 Eh
Sum of electronic and thermal Energies -665.885827 Eh
Sum of electronic and thermal Enthalpies -665.884883 Eh
Sum of electronic and thermal Free Energies -665.938471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6411 5.1055 0.0001 5.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7005 -79.3957 -85.0578 2.0284 -0.0002 0.0007

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