GENERAL INFO

Title: 000258546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160934
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: -664.838736938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8181 -0.2007 -0.1894 2.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6204 -67.5165 -98.3216 -2.8645 -2.5547 -5.0142

JOB |

Energies

Energy Value Units
SCF Done: -664.838741384 Eh
Zero-point correction 0.147052 Eh
Thermal correction to Energy 0.159596 Eh
Thermal correction to Enthalpy 0.160540 Eh
Thermal correction to Gibbs Free Energy 0.106605 Eh
Sum of electronic and zero-point Energies -664.691690 Eh
Sum of electronic and thermal Energies -664.679145 Eh
Sum of electronic and thermal Enthalpies -664.678201 Eh
Sum of electronic and thermal Free Energies -664.732137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7168 0.6655 -0.4391 2.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5356 -70.9108 -96.0488 -1.9642 3.4446 -9.1159

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