GENERAL INFO

Title: 000152931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94553
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: -739.961577832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6370 5.2599 -0.0728 5.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3534 -91.1064 -88.1026 5.7570 -0.0424 0.0429

JOB |

Energies

Energy Value Units
SCF Done: -739.961531208 Eh
Zero-point correction 0.153257 Eh
Thermal correction to Energy 0.165610 Eh
Thermal correction to Enthalpy 0.166554 Eh
Thermal correction to Gibbs Free Energy 0.114206 Eh
Sum of electronic and zero-point Energies -739.808274 Eh
Sum of electronic and thermal Energies -739.795922 Eh
Sum of electronic and thermal Enthalpies -739.794978 Eh
Sum of electronic and thermal Free Energies -739.847325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2339 -5.4435 0.0064 5.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7349 -91.2864 -88.1000 -6.7749 0.0011 -0.0284

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