GENERAL INFO

Title: 000161488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101652
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: -778.303408683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2886 -2.9442 -2.0706 4.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3697 -78.1791 -87.4320 -16.6076 0.3467 -6.9254

JOB |

Energies

Energy Value Units
SCF Done: -778.303402205 Eh
Zero-point correction 0.172750 Eh
Thermal correction to Energy 0.187319 Eh
Thermal correction to Enthalpy 0.188263 Eh
Thermal correction to Gibbs Free Energy 0.129072 Eh
Sum of electronic and zero-point Energies -778.130652 Eh
Sum of electronic and thermal Energies -778.116083 Eh
Sum of electronic and thermal Enthalpies -778.115139 Eh
Sum of electronic and thermal Free Energies -778.174330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0049 2.8064 -2.5095 4.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6939 -79.1357 -89.2734 -17.0189 1.2614 6.5347

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