GENERAL INFO

Title: 000219685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128697
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: -741.110125475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9027 0.7771 -0.0556 4.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0981 -84.1813 -87.5269 -11.5968 -0.6365 -0.0827

JOB |

Energies

Energy Value Units
SCF Done: -741.110120702 Eh
Zero-point correction 0.173764 Eh
Thermal correction to Energy 0.187874 Eh
Thermal correction to Enthalpy 0.188818 Eh
Thermal correction to Gibbs Free Energy 0.130521 Eh
Sum of electronic and zero-point Energies -740.936357 Eh
Sum of electronic and thermal Energies -740.922247 Eh
Sum of electronic and thermal Enthalpies -740.921303 Eh
Sum of electronic and thermal Free Energies -740.979600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9111 -0.7242 -0.0019 4.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7390 -84.4601 -87.5143 -11.6660 0.0250 -0.0015

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