GENERAL INFO

Title: 000288678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5NO3
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: -473.324778911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7205 3.3961 -2.2644 4.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1864 -51.6041 -56.2758 -4.3567 13.6437 -4.3074

JOB |

Energies

Energy Value Units
SCF Done: -473.324774701 Eh
Zero-point correction 0.095688 Eh
Thermal correction to Energy 0.105627 Eh
Thermal correction to Enthalpy 0.106571 Eh
Thermal correction to Gibbs Free Energy 0.058500 Eh
Sum of electronic and zero-point Energies -473.229087 Eh
Sum of electronic and thermal Energies -473.219148 Eh
Sum of electronic and thermal Enthalpies -473.218204 Eh
Sum of electronic and thermal Free Energies -473.266275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7331 1.1875 3.9027 4.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8914 -55.9997 -51.5559 -13.6784 -7.9423 3.0252

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