GENERAL INFO

Title: 000161593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 1 O 5
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: -853.125948620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4205 3.9708 -0.0010 6.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5473 -93.3955 -98.0050 -1.7042 -0.0066 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -853.125954385 Eh
Zero-point correction 0.162685 Eh
Thermal correction to Energy 0.176706 Eh
Thermal correction to Enthalpy 0.177650 Eh
Thermal correction to Gibbs Free Energy 0.119846 Eh
Sum of electronic and zero-point Energies -852.963269 Eh
Sum of electronic and thermal Energies -852.949249 Eh
Sum of electronic and thermal Enthalpies -852.948305 Eh
Sum of electronic and thermal Free Energies -853.006108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3899 4.0123 0.0010 6.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8632 -93.1326 -98.0051 1.5854 -0.0064 0.0010

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