GENERAL INFO

Title: 000087895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 5
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: -778.208937989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1117 -6.7271 0.0040 8.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0538 -82.2643 -85.8625 -10.2594 0.0214 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -778.208937611 Eh
Zero-point correction 0.172014 Eh
Thermal correction to Energy 0.184577 Eh
Thermal correction to Enthalpy 0.185521 Eh
Thermal correction to Gibbs Free Energy 0.132588 Eh
Sum of electronic and zero-point Energies -778.036923 Eh
Sum of electronic and thermal Energies -778.024360 Eh
Sum of electronic and thermal Enthalpies -778.023416 Eh
Sum of electronic and thermal Free Energies -778.076350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1184 6.7220 -0.0019 8.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9361 -82.4174 -85.8625 10.8836 -0.0191 0.0018

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