GENERAL INFO

Title: 000221595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5NO5
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: -661.629532262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1545 -0.9524 -1.0408 6.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6908 -69.2687 -69.4560 -5.5847 -6.8301 -2.8672

JOB |

Energies

Energy Value Units
SCF Done: -661.629556020 Eh
Zero-point correction 0.110651 Eh
Thermal correction to Energy 0.121405 Eh
Thermal correction to Enthalpy 0.122349 Eh
Thermal correction to Gibbs Free Energy 0.072013 Eh
Sum of electronic and zero-point Energies -661.518905 Eh
Sum of electronic and thermal Energies -661.508151 Eh
Sum of electronic and thermal Enthalpies -661.507207 Eh
Sum of electronic and thermal Free Energies -661.557543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2417 0.9530 0.0264 6.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3260 -70.9650 -66.4667 -8.5224 0.0036 0.0545

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