GENERAL INFO

Title: 000043402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29281
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: -740.020054282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9253 5.6054 0.1015 5.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5274 -99.1547 -79.9843 -9.2699 2.9469 2.5854

JOB |

Energies

Energy Value Units
SCF Done: -740.020012122 Eh
Zero-point correction 0.153730 Eh
Thermal correction to Energy 0.166196 Eh
Thermal correction to Enthalpy 0.167140 Eh
Thermal correction to Gibbs Free Energy 0.113332 Eh
Sum of electronic and zero-point Energies -739.866282 Eh
Sum of electronic and thermal Energies -739.853817 Eh
Sum of electronic and thermal Enthalpies -739.852872 Eh
Sum of electronic and thermal Free Energies -739.906680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3977 -5.6676 0.0684 5.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3195 -97.5449 -80.0160 -10.8443 -3.2385 -2.3639

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