GENERAL INFO

Title: 000011647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 5 N 1 O 1
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: -170.805730077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8095 -0.3340 -0.0719 0.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.9753 -20.2190 -17.6728 1.1507 2.9324 -2.2493

JOB |

Energies

Energy Value Units
SCF Done: -170.805726108 Eh
Zero-point correction 0.066098 Eh
Thermal correction to Energy 0.070363 Eh
Thermal correction to Enthalpy 0.071307 Eh
Thermal correction to Gibbs Free Energy 0.040751 Eh
Sum of electronic and zero-point Energies -170.739628 Eh
Sum of electronic and thermal Energies -170.735363 Eh
Sum of electronic and thermal Enthalpies -170.734419 Eh
Sum of electronic and thermal Free Energies -170.764975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7879 0.3461 -0.1774 0.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6931 -19.1457 -19.0191 0.2526 -2.8904 2.7245

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