GENERAL INFO

Title: 000006957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -588.785805862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6444 -3.8513 0.6727 4.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1711 -70.0153 -72.3014 -5.3440 2.4776 1.1354

JOB |

Energies

Energy Value Units
SCF Done: -588.785815914 Eh
Zero-point correction 0.139564 Eh
Thermal correction to Energy 0.149623 Eh
Thermal correction to Enthalpy 0.150567 Eh
Thermal correction to Gibbs Free Energy 0.103111 Eh
Sum of electronic and zero-point Energies -588.646251 Eh
Sum of electronic and thermal Energies -588.636193 Eh
Sum of electronic and thermal Enthalpies -588.635249 Eh
Sum of electronic and thermal Free Energies -588.682705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1366 0.6489 -0.6744 4.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2547 -55.3461 -72.6112 -1.6689 2.9353 -1.3315

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