GENERAL INFO

Title: 000111637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 O 4
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: -740.065115159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4543 0.0758 -0.0001 2.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1247 -73.8323 -88.1310 5.5396 -0.0012 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -740.065116117 Eh
Zero-point correction 0.155243 Eh
Thermal correction to Energy 0.167324 Eh
Thermal correction to Enthalpy 0.168269 Eh
Thermal correction to Gibbs Free Energy 0.116502 Eh
Sum of electronic and zero-point Energies -739.909873 Eh
Sum of electronic and thermal Energies -739.897792 Eh
Sum of electronic and thermal Enthalpies -739.896848 Eh
Sum of electronic and thermal Free Energies -739.948614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4542 -0.0783 0.0001 2.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0190 -73.8574 -88.1310 -5.7625 0.0014 -0.0015

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