GENERAL INFO

Title: 000292311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181201
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: -473.371521122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1376 -0.7052 0.0002 0.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2044 -50.7458 -51.2352 -0.6470 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -473.371517286 Eh
Zero-point correction 0.096819 Eh
Thermal correction to Energy 0.104332 Eh
Thermal correction to Enthalpy 0.105277 Eh
Thermal correction to Gibbs Free Energy 0.064248 Eh
Sum of electronic and zero-point Energies -473.274698 Eh
Sum of electronic and thermal Energies -473.267185 Eh
Sum of electronic and thermal Enthalpies -473.266241 Eh
Sum of electronic and thermal Free Energies -473.307270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1536 -0.7018 0.0002 0.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1927 -50.7500 -51.2351 -0.5759 0.0003 -0.0001

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