GENERAL INFO

Title: 000032752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19341
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: -626.828822006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9355 1.0603 0.1047 2.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9637 -85.2494 -75.3211 -2.0420 0.6976 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -626.828819889 Eh
Zero-point correction 0.143767 Eh
Thermal correction to Energy 0.154306 Eh
Thermal correction to Enthalpy 0.155250 Eh
Thermal correction to Gibbs Free Energy 0.107366 Eh
Sum of electronic and zero-point Energies -626.685053 Eh
Sum of electronic and thermal Energies -626.674514 Eh
Sum of electronic and thermal Enthalpies -626.673570 Eh
Sum of electronic and thermal Free Energies -626.721454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9564 1.0267 0.0028 2.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7013 -85.2335 -75.3532 -2.4138 0.0016 0.0211

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