GENERAL INFO

Title: 000232608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138990
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: -588.648854374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7613 1.1853 0.1888 7.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3264 -63.0977 -71.9307 9.7174 0.5589 0.7703

JOB |

Energies

Energy Value Units
SCF Done: -588.648854454 Eh
Zero-point correction 0.136705 Eh
Thermal correction to Energy 0.147146 Eh
Thermal correction to Enthalpy 0.148090 Eh
Thermal correction to Gibbs Free Energy 0.099669 Eh
Sum of electronic and zero-point Energies -588.512150 Eh
Sum of electronic and thermal Energies -588.501709 Eh
Sum of electronic and thermal Enthalpies -588.500765 Eh
Sum of electronic and thermal Free Energies -588.549185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7685 1.1523 0.0033 7.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5403 -63.1537 -71.9945 9.8824 0.0121 0.0049

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