GENERAL INFO

Title: 000236411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO3
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: -664.859801253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2679 0.9207 0.0020 5.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2285 -73.4593 -82.0097 -9.0685 -0.0089 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -664.859801139 Eh
Zero-point correction 0.151551 Eh
Thermal correction to Energy 0.161192 Eh
Thermal correction to Enthalpy 0.162136 Eh
Thermal correction to Gibbs Free Energy 0.116261 Eh
Sum of electronic and zero-point Energies -664.708250 Eh
Sum of electronic and thermal Energies -664.698609 Eh
Sum of electronic and thermal Enthalpies -664.697665 Eh
Sum of electronic and thermal Free Energies -664.743540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2727 0.8929 -0.0020 5.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8401 -73.3266 -82.0097 8.9022 -0.0092 0.0044

Report data Creative Commons License
This HTML file Creative Commons License