GENERAL INFO

Title: 000057490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35891
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: -666.069254702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1854 -0.6068 -0.3290 2.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9731 -94.9803 -77.6123 -0.7584 0.1686 -0.4882

JOB |

Energies

Energy Value Units
SCF Done: -666.069266618 Eh
Zero-point correction 0.171374 Eh
Thermal correction to Energy 0.183540 Eh
Thermal correction to Enthalpy 0.184485 Eh
Thermal correction to Gibbs Free Energy 0.132747 Eh
Sum of electronic and zero-point Energies -665.897893 Eh
Sum of electronic and thermal Energies -665.885726 Eh
Sum of electronic and thermal Enthalpies -665.884782 Eh
Sum of electronic and thermal Free Energies -665.936520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1662 -0.6653 0.3428 2.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6765 -94.9464 -77.6472 0.0075 0.1694 0.8022

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