GENERAL INFO

Title: 000161255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101752
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: -703.152000431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7901 -3.9867 -0.1714 4.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7553 -75.2443 -82.0387 6.2946 2.1852 5.1214

JOB |

Energies

Energy Value Units
SCF Done: -703.151997470 Eh
Zero-point correction 0.170291 Eh
Thermal correction to Energy 0.182856 Eh
Thermal correction to Enthalpy 0.183800 Eh
Thermal correction to Gibbs Free Energy 0.131107 Eh
Sum of electronic and zero-point Energies -702.981707 Eh
Sum of electronic and thermal Energies -702.969141 Eh
Sum of electronic and thermal Enthalpies -702.968197 Eh
Sum of electronic and thermal Free Energies -703.020890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7860 3.9923 -0.0061 4.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7333 -74.9322 -82.5762 6.5535 -1.7462 -4.5855

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