GENERAL INFO

Title: 000281703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO3
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: -550.698877908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2364 -1.1174 -0.0003 3.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9029 -62.6156 -64.5369 0.9405 -0.0011 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -550.698877927 Eh
Zero-point correction 0.130778 Eh
Thermal correction to Energy 0.140891 Eh
Thermal correction to Enthalpy 0.141836 Eh
Thermal correction to Gibbs Free Energy 0.095054 Eh
Sum of electronic and zero-point Energies -550.568100 Eh
Sum of electronic and thermal Energies -550.557987 Eh
Sum of electronic and thermal Enthalpies -550.557042 Eh
Sum of electronic and thermal Free Energies -550.603824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2512 1.0735 0.0003 3.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9952 -62.7592 -64.5370 -0.6493 0.0011 -0.0002

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