GENERAL INFO

Title: 000189070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -815.188817831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4171 7.9522 1.4776 8.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6125 -98.3934 -94.0731 1.7717 0.6635 -0.7075

JOB |

Energies

Energy Value Units
SCF Done: -815.188811064 Eh
Zero-point correction 0.158303 Eh
Thermal correction to Energy 0.171459 Eh
Thermal correction to Enthalpy 0.172403 Eh
Thermal correction to Gibbs Free Energy 0.117077 Eh
Sum of electronic and zero-point Energies -815.030508 Eh
Sum of electronic and thermal Energies -815.017352 Eh
Sum of electronic and thermal Enthalpies -815.016408 Eh
Sum of electronic and thermal Free Energies -815.071734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5840 7.5345 -1.9962 8.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8712 -97.6660 -94.2003 -4.5301 1.3082 0.9194

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