GENERAL INFO

Title: 000069058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 4
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: -703.128419098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3293 -0.2408 2.0732 2.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1058 -56.5314 -85.5045 -3.0938 -0.5457 -6.2831

JOB |

Energies

Energy Value Units
SCF Done: -703.128400524 Eh
Zero-point correction 0.167882 Eh
Thermal correction to Energy 0.181920 Eh
Thermal correction to Enthalpy 0.182864 Eh
Thermal correction to Gibbs Free Energy 0.124780 Eh
Sum of electronic and zero-point Energies -702.960518 Eh
Sum of electronic and thermal Energies -702.946481 Eh
Sum of electronic and thermal Enthalpies -702.945536 Eh
Sum of electronic and thermal Free Energies -703.003620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4364 0.4676 -2.0138 2.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9297 -82.8714 -86.3967 -4.5147 2.9318 0.9929

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