GENERAL INFO

Title: 000256034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO4
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: -741.214530137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0808 4.7679 -2.3565 5.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1473 -93.1968 -90.4081 4.5010 3.2519 -0.5026

JOB |

Energies

Energy Value Units
SCF Done: -741.214506918 Eh
Zero-point correction 0.174829 Eh
Thermal correction to Energy 0.188262 Eh
Thermal correction to Enthalpy 0.189207 Eh
Thermal correction to Gibbs Free Energy 0.132732 Eh
Sum of electronic and zero-point Energies -741.039678 Eh
Sum of electronic and thermal Energies -741.026245 Eh
Sum of electronic and thermal Enthalpies -741.025300 Eh
Sum of electronic and thermal Free Energies -741.081775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0380 -5.3268 -0.0030 5.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7699 -89.9276 -90.9229 2.5833 -5.3539 1.3237

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