GENERAL INFO

Title: 000296310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO3
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: -588.690314949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9647 -3.5795 -0.2381 4.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7059 -72.2704 -75.6435 4.2384 -1.9203 -3.7451

JOB |

Energies

Energy Value Units
SCF Done: -588.690309836 Eh
Zero-point correction 0.134379 Eh
Thermal correction to Energy 0.146118 Eh
Thermal correction to Enthalpy 0.147062 Eh
Thermal correction to Gibbs Free Energy 0.093900 Eh
Sum of electronic and zero-point Energies -588.555931 Eh
Sum of electronic and thermal Energies -588.544192 Eh
Sum of electronic and thermal Enthalpies -588.543248 Eh
Sum of electronic and thermal Free Energies -588.596410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7172 -3.1314 1.9946 4.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4143 -77.7963 -71.0698 -0.0793 -4.7242 -1.5775

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