GENERAL INFO

Title: 000011724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -319.841508121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2668 -0.4975 -0.3598 3.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3346 -32.5083 -27.2020 -0.1406 0.2808 -0.5616

JOB |

Energies

Energy Value Units
SCF Done: -319.841511813 Eh
Zero-point correction 0.051174 Eh
Thermal correction to Energy 0.056484 Eh
Thermal correction to Enthalpy 0.057429 Eh
Thermal correction to Gibbs Free Energy 0.022716 Eh
Sum of electronic and zero-point Energies -319.790337 Eh
Sum of electronic and thermal Energies -319.785027 Eh
Sum of electronic and thermal Enthalpies -319.784083 Eh
Sum of electronic and thermal Free Energies -319.818796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2845 0.5105 -0.0033 3.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7281 -32.5695 -27.1821 -0.2052 -0.0045 0.0002

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