GENERAL INFO

Title: 000073278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 N 1 O 3
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: -434.145118108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8178 -7.2279 0.0131 7.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4674 -42.5804 -45.1402 2.3777 0.0063 0.0285

JOB |

Energies

Energy Value Units
SCF Done: -434.145121511 Eh
Zero-point correction 0.070884 Eh
Thermal correction to Energy 0.077238 Eh
Thermal correction to Enthalpy 0.078183 Eh
Thermal correction to Gibbs Free Energy 0.040163 Eh
Sum of electronic and zero-point Energies -434.074237 Eh
Sum of electronic and thermal Energies -434.067883 Eh
Sum of electronic and thermal Enthalpies -434.066939 Eh
Sum of electronic and thermal Free Energies -434.104958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0450 7.1986 -0.0093 7.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3515 -42.8354 -45.1402 -2.5267 -0.0097 0.0300

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