GENERAL INFO

Title: 000285114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178288
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: -741.125782175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6681 -4.0171 -0.0409 4.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7306 -84.1246 -87.5655 19.2116 0.2336 -0.1564

JOB |

Energies

Energy Value Units
SCF Done: -741.125782747 Eh
Zero-point correction 0.173931 Eh
Thermal correction to Energy 0.187826 Eh
Thermal correction to Enthalpy 0.188770 Eh
Thermal correction to Gibbs Free Energy 0.131534 Eh
Sum of electronic and zero-point Energies -740.951851 Eh
Sum of electronic and thermal Energies -740.937957 Eh
Sum of electronic and thermal Enthalpies -740.937012 Eh
Sum of electronic and thermal Free Energies -740.994249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6520 4.0240 0.0050 4.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7523 -84.1272 -87.5620 -19.4568 0.0135 0.0011

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