GENERAL INFO

Title: 000097394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63078
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: -664.873489195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2871 -0.1089 -1.3291 2.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9882 -66.3942 -87.4652 3.0921 -6.8726 2.5020

JOB |

Energies

Energy Value Units
SCF Done: -664.873467510 Eh
Zero-point correction 0.149867 Eh
Thermal correction to Energy 0.160019 Eh
Thermal correction to Enthalpy 0.160963 Eh
Thermal correction to Gibbs Free Energy 0.113937 Eh
Sum of electronic and zero-point Energies -664.723600 Eh
Sum of electronic and thermal Energies -664.713449 Eh
Sum of electronic and thermal Enthalpies -664.712505 Eh
Sum of electronic and thermal Free Energies -664.759531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3077 -0.0042 1.2973 2.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2680 -66.0771 -87.7324 -2.3158 -6.8231 -1.9709

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