GENERAL INFO

Title: 000151916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 O 3
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: -664.819292179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6337 4.2182 0.0000 5.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9485 -76.3360 -83.1168 14.4281 -0.0004 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -664.819285364 Eh
Zero-point correction 0.148983 Eh
Thermal correction to Energy 0.160272 Eh
Thermal correction to Enthalpy 0.161217 Eh
Thermal correction to Gibbs Free Energy 0.110124 Eh
Sum of electronic and zero-point Energies -664.670302 Eh
Sum of electronic and thermal Energies -664.659013 Eh
Sum of electronic and thermal Enthalpies -664.658069 Eh
Sum of electronic and thermal Free Energies -664.709161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5631 4.2779 0.0000 5.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8015 -76.9856 -83.1168 14.0340 -0.0007 0.0036

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