GENERAL INFO

Title: 000094833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61484
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: -588.653303463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6947 3.5099 -0.0812 7.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4611 -63.3133 -74.3637 5.6945 -0.1286 -0.3522

JOB |

Energies

Energy Value Units
SCF Done: -588.653303556 Eh
Zero-point correction 0.136994 Eh
Thermal correction to Energy 0.147477 Eh
Thermal correction to Enthalpy 0.148421 Eh
Thermal correction to Gibbs Free Energy 0.098823 Eh
Sum of electronic and zero-point Energies -588.516310 Eh
Sum of electronic and thermal Energies -588.505827 Eh
Sum of electronic and thermal Enthalpies -588.504883 Eh
Sum of electronic and thermal Free Energies -588.554481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6878 -3.5239 0.0060 7.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9552 -63.4259 -74.3747 5.4289 -0.0002 -0.0001

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