GENERAL INFO

Title: 000275561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3NO5
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: -698.502440528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2905 -2.4879 0.0007 2.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0323 -69.7766 -71.2958 0.8822 0.0049 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -698.502439995 Eh
Zero-point correction 0.095361 Eh
Thermal correction to Energy 0.104986 Eh
Thermal correction to Enthalpy 0.105930 Eh
Thermal correction to Gibbs Free Energy 0.059588 Eh
Sum of electronic and zero-point Energies -698.407079 Eh
Sum of electronic and thermal Energies -698.397454 Eh
Sum of electronic and thermal Enthalpies -698.396510 Eh
Sum of electronic and thermal Free Energies -698.442852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2761 2.4896 -0.0007 2.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0128 -69.7169 -71.2958 -1.0506 -0.0049 0.0026

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