GENERAL INFO

Title: 000221607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO5
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: -815.030727253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5168 -1.5395 0.0013 1.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2013 -82.7256 -90.8224 29.0792 -0.0668 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -815.030727467 Eh
Zero-point correction 0.154804 Eh
Thermal correction to Energy 0.168654 Eh
Thermal correction to Enthalpy 0.169598 Eh
Thermal correction to Gibbs Free Energy 0.112822 Eh
Sum of electronic and zero-point Energies -814.875924 Eh
Sum of electronic and thermal Energies -814.862074 Eh
Sum of electronic and thermal Enthalpies -814.861129 Eh
Sum of electronic and thermal Free Energies -814.917905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4521 -1.5597 -0.0012 1.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6946 -85.0202 -90.8224 30.3424 -0.0046 0.0023

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