GENERAL INFO

Title: 000291612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO4
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: -625.773565228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2489 0.4135 0.0634 5.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7586 -68.7550 -70.0795 4.9919 -0.2927 0.0288

JOB |

Energies

Energy Value Units
SCF Done: -625.773552283 Eh
Zero-point correction 0.134540 Eh
Thermal correction to Energy 0.145172 Eh
Thermal correction to Enthalpy 0.146117 Eh
Thermal correction to Gibbs Free Energy 0.098481 Eh
Sum of electronic and zero-point Energies -625.639012 Eh
Sum of electronic and thermal Energies -625.628380 Eh
Sum of electronic and thermal Enthalpies -625.627436 Eh
Sum of electronic and thermal Free Energies -625.675072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2582 0.2772 -0.0016 5.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6900 -69.0503 -70.0735 -4.8259 -0.0036 0.0024

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