GENERAL INFO

Title: 000148032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80472
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: -703.005177466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2062 0.8120 -0.2835 7.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9037 -82.8477 -79.2650 -6.4596 -6.1479 -5.3647

JOB |

Energies

Energy Value Units
SCF Done: -703.005177532 Eh
Zero-point correction 0.168254 Eh
Thermal correction to Energy 0.181185 Eh
Thermal correction to Enthalpy 0.182129 Eh
Thermal correction to Gibbs Free Energy 0.127003 Eh
Sum of electronic and zero-point Energies -702.836924 Eh
Sum of electronic and thermal Energies -702.823992 Eh
Sum of electronic and thermal Enthalpies -702.823048 Eh
Sum of electronic and thermal Free Energies -702.878175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1950 0.9331 -0.1837 7.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4698 -80.7394 -81.3977 -4.8794 -7.1779 -5.6189

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