GENERAL INFO

Title: 000170275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -664.993709870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2920 2.9369 -0.1388 5.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0734 -60.3460 -76.2298 -12.7211 1.1017 -0.9866

JOB |

Energies

Energy Value Units
SCF Done: -664.993703146 Eh
Zero-point correction 0.162981 Eh
Thermal correction to Energy 0.175252 Eh
Thermal correction to Enthalpy 0.176196 Eh
Thermal correction to Gibbs Free Energy 0.124068 Eh
Sum of electronic and zero-point Energies -664.830723 Eh
Sum of electronic and thermal Energies -664.818451 Eh
Sum of electronic and thermal Enthalpies -664.817507 Eh
Sum of electronic and thermal Free Energies -664.869635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1691 3.1120 0.0089 5.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0216 -61.3625 -76.2999 14.3561 -0.0334 0.0197

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