GENERAL INFO

Title: 000009312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -324.243941791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7142 3.5704 -0.0001 3.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7877 -44.8496 -42.5178 -0.8099 -0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -324.243942632 Eh
Zero-point correction 0.110379 Eh
Thermal correction to Energy 0.116820 Eh
Thermal correction to Enthalpy 0.117765 Eh
Thermal correction to Gibbs Free Energy 0.079880 Eh
Sum of electronic and zero-point Energies -324.133564 Eh
Sum of electronic and thermal Energies -324.127122 Eh
Sum of electronic and thermal Enthalpies -324.126178 Eh
Sum of electronic and thermal Free Energies -324.164063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6820 -3.5767 0.0001 3.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7932 -45.0425 -42.5178 0.7680 0.0008 0.0001

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