GENERAL INFO

Title: 000132905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -626.633744023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6748 0.8559 -0.0978 4.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6598 -70.9918 -71.9467 -10.2075 2.4344 0.3645

JOB |

Energies

Energy Value Units
SCF Done: -626.633782568 Eh
Zero-point correction 0.139971 Eh
Thermal correction to Energy 0.151801 Eh
Thermal correction to Enthalpy 0.152745 Eh
Thermal correction to Gibbs Free Energy 0.100862 Eh
Sum of electronic and zero-point Energies -626.493811 Eh
Sum of electronic and thermal Energies -626.481981 Eh
Sum of electronic and thermal Enthalpies -626.481037 Eh
Sum of electronic and thermal Free Energies -626.532921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6621 0.8545 0.3577 4.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4859 -70.7490 -71.8716 9.6674 3.3922 0.0569

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