GENERAL INFO

Title: 000073842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -626.688036762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0443 -3.3076 -0.1678 6.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8151 -81.4689 -75.3524 14.1085 5.1846 0.3549

JOB |

Energies

Energy Value Units
SCF Done: -626.688031084 Eh
Zero-point correction 0.141349 Eh
Thermal correction to Energy 0.152735 Eh
Thermal correction to Enthalpy 0.153679 Eh
Thermal correction to Gibbs Free Energy 0.102517 Eh
Sum of electronic and zero-point Energies -626.546682 Eh
Sum of electronic and thermal Energies -626.535296 Eh
Sum of electronic and thermal Enthalpies -626.534352 Eh
Sum of electronic and thermal Free Energies -626.585514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9588 4.5102 -0.6316 6.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7730 -73.8416 -76.0760 -11.3578 -3.6233 1.7225

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